The Er2O3-Yb2O3 codoped TeO2-Bi2O3-Na2O-Glasses along with addition of AgNO3 in basic composition... more The Er2O3-Yb2O3 codoped TeO2-Bi2O3-Na2O-Glasses along with addition of AgNO3 in basic compositions glasses have been prepared by traditional melt quench method. Investigation of the synthesized glasses is done by DSC, XRD, and UV-Vis. spectroscopy. The glass transition temperature is observed by differential scanning calorimetry. The amorphous nature of the synthesized glasses is confirmed by X-ray diffractogram taken at room temperature. The fluid displacement method on the basis of the Archimedes principle was used to calculated density of prepared samples. The UV-Visible absorption characterizations have been done in the range of 200–1100 nm of synthesized glasses having different percentage of doping of Er2O/Yb2O3/AgNO3. The study of optical properties of the glasses such as the absorption coefficient (α), cut-off wavelength, forbidden energy band gap (Eopt), refractive index and Urbach Energy (Eu) have been done. The effect of Er2O/Yb2O3/AgNO3 on optical properties is observed.
Gene duplications generate new genes that can contribute to expression changes and the evolution ... more Gene duplications generate new genes that can contribute to expression changes and the evolution of new functions. Genomes often consist of gene families that undergo expansions, some of which occur in specific lineages that reflect recent adaptive diversification. In this study, lineage-specific genes and gene family expansions were studied across five dictyostelid species to determine when and how they are expressed during multicellular development. Lineage-specific genes were found to be enriched among genes with biased expression (predominant expression in one developmental stage) in each species and at most developmental time points, suggesting independent functional innovations of new genes throughout the phylogeny. Biased duplicate genes had greater expression divergence than their orthologs and paralogs, consistent with subfunctionalization or neofunctionalization. Lineage-specific expansions in particular had biased genes with both molecular signals of positive selection an...
Background: Open tibia fracture, due to high energy or low energy trauma classified according to ... more Background: Open tibia fracture, due to high energy or low energy trauma classified according to Gustilo-Anderson classification system. There are five keys to successful treatment: antibiotic therapy, radical debridement and pulsed lavage irrigation, stabilization of fracture with minimal further devascularization, early soft tissue coverage and early bone-grafting. Methods: The study included a total 24 patients of open fracture of tibia shaft type II, IIIA and IIIB (Gustilo) managed in IMCHRC Indore from 01/09/2018 to 01/09/2019. In these study we include pt. of both sex (19 males & 5 females). Results: Open tibia fractures were mostly in males (79.2%) where 70% were young patients with a mean age of 37 yrs. Among these patients 75% sustained high velocity injury. Mean period of fracture union in ENDERS group were 24.05 weeks (range 22 to 28 weeks) while in external fixator group was 27.08 weeks (range 29 to 30 weeks). Among these 24 cases infection detected in 3 cases (all were treated by external fixator; 06 cases belong to Gustilo-Anderson III group). 33.33% mal-alignment in external fixator group in comparison to 16.6% in patients treated with ENDERS nail. Conclusion: Open tibia fracture treated with ENDERS nail united earlier than external fixator and total number of secondary surgeries to achieve union in ENDERS nail was significantly lesser than external fixator group. Infection and mal-alignment rate was also high in external fixation cases.
Abstract Germinate tellurite oxyfluoride glasses of composition TeO2-GeO2-WO3-Li2O3-EuF3-AgCl (TG... more Abstract Germinate tellurite oxyfluoride glasses of composition TeO2-GeO2-WO3-Li2O3-EuF3-AgCl (TGEUAC) were synthesized by melt quenching and heat-treated for the growth of silver nanoparticles (AgNPs). The presence of surface Plasmon resonance (SPR) absorption band of silver species with Eu3+ ions absorptions peaks for differently heat-treated glass samples were measured by the absorption spectrum. The green, red and deep- red photoluminescence intensity variation of Eu3+ ions under the influence of AgNPs has been observed. Maximum three-fold enhancement of TGEUAC-6 sample for green, red and mainly deep- red emission of Eu3+ caused by SPR of silver nanoparticles has also been observed. On the other hand, emission quenching of after long heat-treated of other samples was attributed to back energy transfer from Eu3+ ions to silver species or local field saturation. The emission intensities characterized through the CIE diagram and energy transfer mechanism of the Ag NPs to Eu3+ ions in glasses are discussed for potential application of optical devices.
IOP Conference Series: Materials Science and Engineering, 2020
The glasses of composition TeO2-WO3-Li2O-Er2O3 with AgNO3 (TWLEOAG) were prepared by the high-tem... more The glasses of composition TeO2-WO3-Li2O-Er2O3 with AgNO3 (TWLEOAG) were prepared by the high-temperature melting method. Surface Plasmon resonance (SPR) bands are observed in the range 520-535 nm and 640-650nm of without erbium-doped glass by absorption spectrum. The TEM measurement reveals the presence of spherical AgNPs in this glass. The DSC has also been analyzed for the stability of transition temperature Tg and on set crystallization T0 of this glass system. The Raman spectrum revealed that TWLEOAG glasses were mainly formed by the [TeO4], {TeO3}, [WO4] and [WO6] units and [TeO4] units convert to [TeO3] units with the addition of WO3 and Li2O content into tellurite glasses system. In particular TWLEOAG05 glass samples, heat-treated different time interval system reveal the enhancement in Raman peaks intensity with small shift in due to Ag nanoparticle. Also photoluminescence enhancement of red upconversion compare to green emission of TWLEOAG05 for different annealing duratio...
International Journal of Research in Advent Technology, 2019
This paper deals with performance and emission charaterstics of palm oil blended biodiesel in dif... more This paper deals with performance and emission charaterstics of palm oil blended biodiesel in different proportion as fuel for four stroke single cylinder CI engine. The engine performance parameter like specific fuel consumption and brake thermal efficiency were investigated. Also engine emissions of CO 2 , CO, HC and NO x were analyzed and discussed. All experiments were carried out for different proportion biodiesel that was P0, P10, P20, P30 and P40 at various brake power. The results reveals that brake thermal efficiency and specific fuel consumption for P10 blend is comparatively equal to diesel fuel. Maximum brake thermal efficiency of 35.42% was achieved for P10 blend. It was observed that higher CO 2 , CO, HC and NO x produced all biodiesel blends as compared to diesel fuel. This might be due to the higher oxygen content in the biodiesel structure and also higher exhaust temperature during combustion which promotes the formation of more hazardous gas. Furthermore, P10 blend emissions are slightly higher than diesel.
International Journal of Scientific Research, Nov 1, 2014
The proposed work describes the performance evaluation of different types of ring oscillator Volt... more The proposed work describes the performance evaluation of different types of ring oscillator Voltage Controlled Oscillator topologies on the basis of two characteristic parameters power and frequency in 70 nm CMOS technol- ogy. The various topologies analyzed includes Current Starved VCO, VCO with Gates of PMOS Transistor Grounded, VCO with PMOS Diode Connected, VCO with NMOS Diode Connected, VCO with voltage applied to both PMOS and NMOS Transistor. Simulation of different pa- rameters of ring oscillator VCO is carried out on Tanner tool Version 13. VCO topologies are evaluated on the basis of frequency and power consumption by taking lower supply voltage of 1.2 V. Performance evaluation and comparison of different topologies results in minimum power consumption of 0.57 uW by Current Starved VCO topology and maximum operating frequency of 0.57 MHz by VCO with Gates of PMOS Transistor Grounded.
IOSR Journal of Mechanical and Civil Engineering, 2012
This work presents the effect of various wear environments like 20% soil & 80% sand and 40% soil ... more This work presents the effect of various wear environments like 20% soil & 80% sand and 40% soil & 60% sand on as received and carburized mild steel sample at different load like 75N, 200N & 375N and at different tempering temperature like 200ºC, 250ºC & 300ºC. The mild steel sample was carburized at 950ºC. The heat treatment after carburization has been acknowledge that at some instant it improving the various properties of mild steel. The mechanical properties and wear behavior of mild steel samples carburized at temperature of 950ºC and tempered at different tempering temperature of 200ºC, 250ºC & 300ºC have been studied and it is observed that the sample with heat treatment improves the hardness, tensile strength and wear resistance of mild steel. For this experiment firstly the mild steel samples are carburized at temperature 950ºC than soaking for two hour and then it is tempered at different temperature range of 200ºC, 250ºC & 300ºC for 1h, 1.5h, 2h. After this the carburized and tempered mild steel samples are subjected for different kind of test such as abrasive wear test at different load like 75N, 200N & 375N, and tensile test. the result of these experiment shows that the carburized and tempered process greatly improve the mechanical and wear properties like hardness, tensile strength and wear resistance and these properties increases with increase in tempering temperature. The aim of these experiments is to examine the effects on mechanical and wear properties for mild steel samples which were carburized and tempered at different temperature and various wear environments.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
h i g h l i g h t s Vibrational frequencies, structures and bonding analysis of uranium complexes... more h i g h l i g h t s Vibrational frequencies, structures and bonding analysis of uranium complexes. The BDEs of the U"P bonds are significantly smaller. U"E bonds have greater degree of covalent characters. BLYP functional yields accurate values of the U"E bond distances. g r a p h i c a l a b s t r a c t Theoretical studies of the vibrational frequencies, structures and bonding analysis, have been carried out on terminal, triply bonded complexes of uranium [E"UX 3 ]. The calculated frequencies with BLYP functional are closely resemble with experimental values.
Structure and bonding analysis of the Fe-O bonds in the model heme-imidazole and hemethiolate com... more Structure and bonding analysis of the Fe-O bonds in the model heme-imidazole and hemethiolate complexes [(por)Fe(Im)(R)] (R = HC(O)O-, 1FeIm, R = H 3 CC(O)O-, 2FeIm, R = NO 3-, 3FeIm) and [(por)Fe(SMe))(R)]-(R = HC(O)O-, 4FeSMe, R = H 3 CC(O)O-, 5FeSMe, R = NO 3-, 6FeSMe) were investigated at the DFT/TZP level of theory using density functionals BP86, PW91, PBE, TPSS and B3LYP. The Fe-O bond distances at BP86/TZP in the complexes [(por)Fe(Im)(R)] (1.858 Å in 1FeIm, 1.868 Å in 2FeIm and 1.919 Å in 3FeIm) and [(por)Fe(SMe)(R)]-(1.955 Å in 4FeSMe, 1.981 Å in 5FeSMe and 1.991 Å in 6FeSMe) are longer than those expected for a Fe-O single bond estimated on the basis of covalent radii predictions (Fe-O = 1.79 Å). The Fe-O bond distances in [(por)Fe(Im)(R)] 1FeIm-3FeIm are shorter than those in [(por)Fe(SMe)(R)]-4FeSMe-6FeSMe. The thiolate is more trans-directing ligand than the imidazole ligand. The results of optimized geometries, NPA charges, Wiberg bond indices, NHO analysis and BDE clearly indicate that the formate, acetate and nitrate ligands bind more weakly in heme-thiolate complexes than in heme-imidazole complexes. The reaction intermediate of chloroperoxidase enzyme would be more reactive with organic substrates than the myeloperoxidase (MPO) enzyme. The quartet and the sextet spin states are less stable than the doublet spin state. The optimized bond distances are shortest for doublet spin state.
Dalton transactions (Cambridge, England : 2003), Jan 14, 2014
Electronic, molecular structure and bonding energy analyses of the metal-aminosilylyne, -aminoger... more Electronic, molecular structure and bonding energy analyses of the metal-aminosilylyne, -aminogermylyne, -aminostannylyne and -aminoplumbylyne complexes [(η(5)-C5H5)(CO)2M[triple bond, length as m-dash]EN(SiMe3)(Ph)] (M = Mo, W) and [(η(5)-C5H5)(CO)2Mo[triple bond, length as m-dash]GeN(SiMe3)(Mes)] have been investigated at DFT, DFT-D3 and DFT-D3(BJ) levels using BP86, PBE, PW91, RPBE, TPSS and M06-L functionals. The performance of metaGGA functionals for the geometries of aminoylyne complexes is better than GGA functionals. Significant dispersion interactions between OH, EC(O) and EH pairs appeared in the dispersion-corrected geometries. The non-covalent distances of these interactions follow the order DFT > DFT-D3(BJ) > DFT-D3. The values of Nalewajski-Mrozek bond order (1.22-1.52) and Pauling bond order (2.23-2.59) of the optimized structures at BP86/TZ2P indicate the presence of multiple bonds between metal and E atoms. The overall electronic charges transfer from transiti...
Zeitschrift für anorganische und allgemeine Chemie, 2013
Geometry and bonding energy analysis of M-S 2 O bonds in the metal-disulfur monoxide complexes [(... more Geometry and bonding energy analysis of M-S 2 O bonds in the metal-disulfur monoxide complexes [(PMe 3) 2 M(S 2 O)] of nickel, palladium, and platinum were investigated at DFT, DFT-D3, and DFT-D3(BJ) methods using three different functionals (BP86, PBE, and TPSS). The TPSS/DFT-D3(BJ) yields better geometry, while the BP86 geometry is least accurate for studied complexes. The geometry of platinum complex optimized at TPSS/DFT-D3(BJ) level is in excellent agreement with the available experimental values. The M-S bonds are shorter than the M-S(O) bonds. The Mayer bond orders suggest the presence of M-S and M-S(O) single bonds. Both the M-S and M-S(O) bond lengths vary with the density functionals as
The Er2O3-Yb2O3 codoped TeO2-Bi2O3-Na2O-Glasses along with addition of AgNO3 in basic composition... more The Er2O3-Yb2O3 codoped TeO2-Bi2O3-Na2O-Glasses along with addition of AgNO3 in basic compositions glasses have been prepared by traditional melt quench method. Investigation of the synthesized glasses is done by DSC, XRD, and UV-Vis. spectroscopy. The glass transition temperature is observed by differential scanning calorimetry. The amorphous nature of the synthesized glasses is confirmed by X-ray diffractogram taken at room temperature. The fluid displacement method on the basis of the Archimedes principle was used to calculated density of prepared samples. The UV-Visible absorption characterizations have been done in the range of 200–1100 nm of synthesized glasses having different percentage of doping of Er2O/Yb2O3/AgNO3. The study of optical properties of the glasses such as the absorption coefficient (α), cut-off wavelength, forbidden energy band gap (Eopt), refractive index and Urbach Energy (Eu) have been done. The effect of Er2O/Yb2O3/AgNO3 on optical properties is observed.
Gene duplications generate new genes that can contribute to expression changes and the evolution ... more Gene duplications generate new genes that can contribute to expression changes and the evolution of new functions. Genomes often consist of gene families that undergo expansions, some of which occur in specific lineages that reflect recent adaptive diversification. In this study, lineage-specific genes and gene family expansions were studied across five dictyostelid species to determine when and how they are expressed during multicellular development. Lineage-specific genes were found to be enriched among genes with biased expression (predominant expression in one developmental stage) in each species and at most developmental time points, suggesting independent functional innovations of new genes throughout the phylogeny. Biased duplicate genes had greater expression divergence than their orthologs and paralogs, consistent with subfunctionalization or neofunctionalization. Lineage-specific expansions in particular had biased genes with both molecular signals of positive selection an...
Background: Open tibia fracture, due to high energy or low energy trauma classified according to ... more Background: Open tibia fracture, due to high energy or low energy trauma classified according to Gustilo-Anderson classification system. There are five keys to successful treatment: antibiotic therapy, radical debridement and pulsed lavage irrigation, stabilization of fracture with minimal further devascularization, early soft tissue coverage and early bone-grafting. Methods: The study included a total 24 patients of open fracture of tibia shaft type II, IIIA and IIIB (Gustilo) managed in IMCHRC Indore from 01/09/2018 to 01/09/2019. In these study we include pt. of both sex (19 males & 5 females). Results: Open tibia fractures were mostly in males (79.2%) where 70% were young patients with a mean age of 37 yrs. Among these patients 75% sustained high velocity injury. Mean period of fracture union in ENDERS group were 24.05 weeks (range 22 to 28 weeks) while in external fixator group was 27.08 weeks (range 29 to 30 weeks). Among these 24 cases infection detected in 3 cases (all were treated by external fixator; 06 cases belong to Gustilo-Anderson III group). 33.33% mal-alignment in external fixator group in comparison to 16.6% in patients treated with ENDERS nail. Conclusion: Open tibia fracture treated with ENDERS nail united earlier than external fixator and total number of secondary surgeries to achieve union in ENDERS nail was significantly lesser than external fixator group. Infection and mal-alignment rate was also high in external fixation cases.
Abstract Germinate tellurite oxyfluoride glasses of composition TeO2-GeO2-WO3-Li2O3-EuF3-AgCl (TG... more Abstract Germinate tellurite oxyfluoride glasses of composition TeO2-GeO2-WO3-Li2O3-EuF3-AgCl (TGEUAC) were synthesized by melt quenching and heat-treated for the growth of silver nanoparticles (AgNPs). The presence of surface Plasmon resonance (SPR) absorption band of silver species with Eu3+ ions absorptions peaks for differently heat-treated glass samples were measured by the absorption spectrum. The green, red and deep- red photoluminescence intensity variation of Eu3+ ions under the influence of AgNPs has been observed. Maximum three-fold enhancement of TGEUAC-6 sample for green, red and mainly deep- red emission of Eu3+ caused by SPR of silver nanoparticles has also been observed. On the other hand, emission quenching of after long heat-treated of other samples was attributed to back energy transfer from Eu3+ ions to silver species or local field saturation. The emission intensities characterized through the CIE diagram and energy transfer mechanism of the Ag NPs to Eu3+ ions in glasses are discussed for potential application of optical devices.
IOP Conference Series: Materials Science and Engineering, 2020
The glasses of composition TeO2-WO3-Li2O-Er2O3 with AgNO3 (TWLEOAG) were prepared by the high-tem... more The glasses of composition TeO2-WO3-Li2O-Er2O3 with AgNO3 (TWLEOAG) were prepared by the high-temperature melting method. Surface Plasmon resonance (SPR) bands are observed in the range 520-535 nm and 640-650nm of without erbium-doped glass by absorption spectrum. The TEM measurement reveals the presence of spherical AgNPs in this glass. The DSC has also been analyzed for the stability of transition temperature Tg and on set crystallization T0 of this glass system. The Raman spectrum revealed that TWLEOAG glasses were mainly formed by the [TeO4], {TeO3}, [WO4] and [WO6] units and [TeO4] units convert to [TeO3] units with the addition of WO3 and Li2O content into tellurite glasses system. In particular TWLEOAG05 glass samples, heat-treated different time interval system reveal the enhancement in Raman peaks intensity with small shift in due to Ag nanoparticle. Also photoluminescence enhancement of red upconversion compare to green emission of TWLEOAG05 for different annealing duratio...
International Journal of Research in Advent Technology, 2019
This paper deals with performance and emission charaterstics of palm oil blended biodiesel in dif... more This paper deals with performance and emission charaterstics of palm oil blended biodiesel in different proportion as fuel for four stroke single cylinder CI engine. The engine performance parameter like specific fuel consumption and brake thermal efficiency were investigated. Also engine emissions of CO 2 , CO, HC and NO x were analyzed and discussed. All experiments were carried out for different proportion biodiesel that was P0, P10, P20, P30 and P40 at various brake power. The results reveals that brake thermal efficiency and specific fuel consumption for P10 blend is comparatively equal to diesel fuel. Maximum brake thermal efficiency of 35.42% was achieved for P10 blend. It was observed that higher CO 2 , CO, HC and NO x produced all biodiesel blends as compared to diesel fuel. This might be due to the higher oxygen content in the biodiesel structure and also higher exhaust temperature during combustion which promotes the formation of more hazardous gas. Furthermore, P10 blend emissions are slightly higher than diesel.
International Journal of Scientific Research, Nov 1, 2014
The proposed work describes the performance evaluation of different types of ring oscillator Volt... more The proposed work describes the performance evaluation of different types of ring oscillator Voltage Controlled Oscillator topologies on the basis of two characteristic parameters power and frequency in 70 nm CMOS technol- ogy. The various topologies analyzed includes Current Starved VCO, VCO with Gates of PMOS Transistor Grounded, VCO with PMOS Diode Connected, VCO with NMOS Diode Connected, VCO with voltage applied to both PMOS and NMOS Transistor. Simulation of different pa- rameters of ring oscillator VCO is carried out on Tanner tool Version 13. VCO topologies are evaluated on the basis of frequency and power consumption by taking lower supply voltage of 1.2 V. Performance evaluation and comparison of different topologies results in minimum power consumption of 0.57 uW by Current Starved VCO topology and maximum operating frequency of 0.57 MHz by VCO with Gates of PMOS Transistor Grounded.
IOSR Journal of Mechanical and Civil Engineering, 2012
This work presents the effect of various wear environments like 20% soil & 80% sand and 40% soil ... more This work presents the effect of various wear environments like 20% soil & 80% sand and 40% soil & 60% sand on as received and carburized mild steel sample at different load like 75N, 200N & 375N and at different tempering temperature like 200ºC, 250ºC & 300ºC. The mild steel sample was carburized at 950ºC. The heat treatment after carburization has been acknowledge that at some instant it improving the various properties of mild steel. The mechanical properties and wear behavior of mild steel samples carburized at temperature of 950ºC and tempered at different tempering temperature of 200ºC, 250ºC & 300ºC have been studied and it is observed that the sample with heat treatment improves the hardness, tensile strength and wear resistance of mild steel. For this experiment firstly the mild steel samples are carburized at temperature 950ºC than soaking for two hour and then it is tempered at different temperature range of 200ºC, 250ºC & 300ºC for 1h, 1.5h, 2h. After this the carburized and tempered mild steel samples are subjected for different kind of test such as abrasive wear test at different load like 75N, 200N & 375N, and tensile test. the result of these experiment shows that the carburized and tempered process greatly improve the mechanical and wear properties like hardness, tensile strength and wear resistance and these properties increases with increase in tempering temperature. The aim of these experiments is to examine the effects on mechanical and wear properties for mild steel samples which were carburized and tempered at different temperature and various wear environments.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
h i g h l i g h t s Vibrational frequencies, structures and bonding analysis of uranium complexes... more h i g h l i g h t s Vibrational frequencies, structures and bonding analysis of uranium complexes. The BDEs of the U"P bonds are significantly smaller. U"E bonds have greater degree of covalent characters. BLYP functional yields accurate values of the U"E bond distances. g r a p h i c a l a b s t r a c t Theoretical studies of the vibrational frequencies, structures and bonding analysis, have been carried out on terminal, triply bonded complexes of uranium [E"UX 3 ]. The calculated frequencies with BLYP functional are closely resemble with experimental values.
Structure and bonding analysis of the Fe-O bonds in the model heme-imidazole and hemethiolate com... more Structure and bonding analysis of the Fe-O bonds in the model heme-imidazole and hemethiolate complexes [(por)Fe(Im)(R)] (R = HC(O)O-, 1FeIm, R = H 3 CC(O)O-, 2FeIm, R = NO 3-, 3FeIm) and [(por)Fe(SMe))(R)]-(R = HC(O)O-, 4FeSMe, R = H 3 CC(O)O-, 5FeSMe, R = NO 3-, 6FeSMe) were investigated at the DFT/TZP level of theory using density functionals BP86, PW91, PBE, TPSS and B3LYP. The Fe-O bond distances at BP86/TZP in the complexes [(por)Fe(Im)(R)] (1.858 Å in 1FeIm, 1.868 Å in 2FeIm and 1.919 Å in 3FeIm) and [(por)Fe(SMe)(R)]-(1.955 Å in 4FeSMe, 1.981 Å in 5FeSMe and 1.991 Å in 6FeSMe) are longer than those expected for a Fe-O single bond estimated on the basis of covalent radii predictions (Fe-O = 1.79 Å). The Fe-O bond distances in [(por)Fe(Im)(R)] 1FeIm-3FeIm are shorter than those in [(por)Fe(SMe)(R)]-4FeSMe-6FeSMe. The thiolate is more trans-directing ligand than the imidazole ligand. The results of optimized geometries, NPA charges, Wiberg bond indices, NHO analysis and BDE clearly indicate that the formate, acetate and nitrate ligands bind more weakly in heme-thiolate complexes than in heme-imidazole complexes. The reaction intermediate of chloroperoxidase enzyme would be more reactive with organic substrates than the myeloperoxidase (MPO) enzyme. The quartet and the sextet spin states are less stable than the doublet spin state. The optimized bond distances are shortest for doublet spin state.
Dalton transactions (Cambridge, England : 2003), Jan 14, 2014
Electronic, molecular structure and bonding energy analyses of the metal-aminosilylyne, -aminoger... more Electronic, molecular structure and bonding energy analyses of the metal-aminosilylyne, -aminogermylyne, -aminostannylyne and -aminoplumbylyne complexes [(η(5)-C5H5)(CO)2M[triple bond, length as m-dash]EN(SiMe3)(Ph)] (M = Mo, W) and [(η(5)-C5H5)(CO)2Mo[triple bond, length as m-dash]GeN(SiMe3)(Mes)] have been investigated at DFT, DFT-D3 and DFT-D3(BJ) levels using BP86, PBE, PW91, RPBE, TPSS and M06-L functionals. The performance of metaGGA functionals for the geometries of aminoylyne complexes is better than GGA functionals. Significant dispersion interactions between OH, EC(O) and EH pairs appeared in the dispersion-corrected geometries. The non-covalent distances of these interactions follow the order DFT > DFT-D3(BJ) > DFT-D3. The values of Nalewajski-Mrozek bond order (1.22-1.52) and Pauling bond order (2.23-2.59) of the optimized structures at BP86/TZ2P indicate the presence of multiple bonds between metal and E atoms. The overall electronic charges transfer from transiti...
Zeitschrift für anorganische und allgemeine Chemie, 2013
Geometry and bonding energy analysis of M-S 2 O bonds in the metal-disulfur monoxide complexes [(... more Geometry and bonding energy analysis of M-S 2 O bonds in the metal-disulfur monoxide complexes [(PMe 3) 2 M(S 2 O)] of nickel, palladium, and platinum were investigated at DFT, DFT-D3, and DFT-D3(BJ) methods using three different functionals (BP86, PBE, and TPSS). The TPSS/DFT-D3(BJ) yields better geometry, while the BP86 geometry is least accurate for studied complexes. The geometry of platinum complex optimized at TPSS/DFT-D3(BJ) level is in excellent agreement with the available experimental values. The M-S bonds are shorter than the M-S(O) bonds. The Mayer bond orders suggest the presence of M-S and M-S(O) single bonds. Both the M-S and M-S(O) bond lengths vary with the density functionals as
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