Radu Silaghi-Dumitrescu

Babes-Bolyai University, Chemistry, Faculty Member

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Prof. Silaghi-Dumitrescu received his PhD degrees from the University of Georgia in Athens, GA, U.S.A. (2004, experimental chemistry) and from the “Babeș-Bolyai” University in Romania (2005, computational chemistry). After a postdoctoral stage at the University of Essex (Colchester, England), he returned to the “Babeș-Bolyai” University in 2007, where he teaches biochemistry, computational chemistry and related subjects, while also serving as president of the Scientific Council (2012-) and director of the Center for University Strategies (2020-). His research explores the mechanisms of redox stress in biology and medicine (especially free radicals and metals) in contexts such as blood substitutes, anticancer drugs, oxidative and nitrosative stress in various ranges of organisms (from anaerobic microorganisms to plants and to vertebrates), or plant extracts – but also interdisciplinary applications of exact science tools in scientometrics or in cultural studies.
Phone: +40264593833
Address: 11 Arany Janos str, Cluj-Napoca, Romania
Department of Chemistry and Chemical Engineering

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Weak interactions between hydracids / binary acids: some considerations from a DFT analysis

Studia Universitatis Babeş-Bolyai. Chemia, Mar 30, 2024

Non-covalent interactions involving element-hydrogen contacts are a central part in supramolecula... more Non-covalent interactions involving element-hydrogen contacts are a central part in supramolecular chemistry and play essential roles in biomolecular structure. Reported here is a systematic computational analysis of such interactions within XHn-YHm dimers, where X and Y are C, Si, N, P, O, S, F and Cl, respectively. Two functionals are employed-the widely used BP86 and the M06-2X functional especially designed for describing noncovalent interactions. The interaction energies are found to be correlated with charge separation to a degree of 80%, suggesting that these noncovalent interactions can be reasonably explained/predicted by their electrostatic component. Energy decomposition analyses on the other hand suggest that correlation effects are the underlying root of the interaction. The rarely discussed intermolecular vibrations are also analyzed and noted to sometimes intercede in the typical observation windows for molecular spectroscopy. Moreover, in some cases notable effects of the non-covalent interactions are noted upon internal vibrations of the partners.

Radu Silaghi-Dumitrescu

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