Papers by Abdurrahman Ishaq
Journal of Solution Chemistry, 2017
Molecular structure, conformational stability and vibrational wave numbers for the rotational iso... more Molecular structure, conformational stability and vibrational wave numbers for the rotational isomers of 2-furoyl chloride and 3-furoyl chloride have been computed using the B3LYP method with the 6-311??G(d,p) basis set. From computations, 2-furoyl chloride was predicated to exist predominantly in cis conformation with cis-trans rotational barrier 40.40 kJÁmol-1 , and 3-furoyl chloride was predicated to exist predominantly in the trans conformation with cis-trans rotational barrier 30.17 kJÁmol-1. The effects of solvents on the conformational stability of all the molecules in nine different solvents (heptane, chloroform, tetrahydrofuran, dichloroethane, acetone, ethanol, methanol, dimethylsulfoxide and water) were investigated. The integral equation formalism of the polarizable continuum model was used for all solution phase computations. The vibrational wave numbers and the corresponding vibrational assignments of the molecules in C 1 symmetry were examined and the simulated infrared spectra of the molecules are reported. The geometrical parameters, highest occupied and lowest unoccupied molecular orbitals, Infrared intensities, and molecular electrostatic potentials results are reported.
Indian Journal of Fibre & Textile Research
The dynamic elastic modulus of three cultivated varieties of G. hirsutum Linn, namely Samaru 26J ... more The dynamic elastic modulus of three cultivated varieties of G. hirsutum Linn, namely Samaru 26J Nigeria, Samaru 26J Glasgow and an unspecified American upland has been studied at different stages of fibre maturity using visco-elastomer. The dynamic modulus is found to be strongly dependent on both the maturity and the optical orientation angle. To eliminate the effect of convolutions on both the dynamic modulus and the helix angle, fibres are treated in liquid ammonia to get Cellulose III lattice structure and revert back to Cellulose I lattice structure using distilled water. Both the X-ray diffractograms and the scanning electron micrographs also confirm this finding. Maturity ratio is shown to have a very strong effect on the dynamic elastic modulus and not the age of the fibre. Fibres of similar maturity ratio show similar dynamic modulus, irrespective of the environmental conditions. Cellulose III and Cellulose I regenerated fibres have about the same dynamic modulus values. This shows that treatment does produce profound changes in the gross structure and calls for a fresh look at the swelling mechanism in both structures, a possible disruption of the H-bonding systems of cellulose by both treatments.
Theoretical investigation of the molecular structure of manganese dichloride
Inorganic Chemistry, Apr 30, 2002
... (9) Green, D. W.; McDermott, DP; Bergman, A. J. Mol. Spectrosc. ... Spectrosc. 1984, 108, 159... more ... (9) Green, D. W.; McDermott, DP; Bergman, A. J. Mol. Spectrosc. ... Spectrosc. 1984, 108, 159. (12) Eg; Kuchitsu, K. In "Diffraction Studies on Non-Crystalline Substances"; Hargittai, I., Orville-Thomas, W. J., Eds.; Akademiai Kiado: Budapest, Elsevier: Amsterdam, New York, 1981. ...
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Papers by Abdurrahman Ishaq