Journal
JOURNAL OF CHEMICAL SCIENCES
Volume 128, Issue 10, Pages 1607-1614Publisher
INDIAN ACAD SCIENCES
DOI: 10.1007/s12039-016-1173-2
Keywords
Divalent N-1 compounds; Coordination bonds; Main group elements; Biguanides; Drugs; DFT
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Funding
- Department of Science and Technology (DST), New Delhi, India
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Coordination chemistry of bonds between main group elements and electron donating ligands as in L -> E (where E is electron acceptor centre like C-0, Si-0, N-1, P-1, As-1, B-1 and L is an electron donating N-heterocyclic carbene) has been recently gaining attention. Many important drugs have nitrogen atom as an electron acceptor center and can be represented by two general formulae: (L -> Na dagger L)(aS center dot) and L -> N-R. Divalent N-1 compounds possess two lone pairs at central nitrogen and low nucleophilicity associated with them is found to be of importance. In this article, electronic structure analysis of drug molecules like picloxydine, chlorhexidine, and moroxydine was performed at B3LYP/6-311 ++G(d,p) level of theory. Evaluation of electron localization function (ELF), molecular orbitals, charge density, nucleophilicity, proton affinity and complexation energy estimation confirms the presence of coordination bonds (L -> Na dagger L)(aS center dot) in the above mentioned drug molecules in their cationic state. Further, electronic structure analysis of drugs like clonidine, apraclonidine, brimonidine and xylazine indicated the presence of electronic structure similar to L -> N-R systems.
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