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Properties, Dynamics, and Electronic Structure of Atoms and Molecules
Intra and intermolecular hydrogen bonding in formohydroxamic acid†
Article first published online: 8 AUG 2007
DOI: 10.1002/qua.21424
Copyright © 2007 Wiley Periodicals, Inc.
Additional Information
How to Cite
Kaur, D. and Kohli, R. (2008), Intra and intermolecular hydrogen bonding in formohydroxamic acid. International Journal of Quantum Chemistry, 108: 119–134. doi: 10.1002/qua.21424
- †
Publication History
- Issue published online: 25 OCT 2007
- Article first published online: 8 AUG 2007
- Manuscript Accepted: 17 APR 2007
- Manuscript Received: 6 APR 2007
Funded by
- Council of Scientific and Industrial Research (CSIR), New Delhi
Keywords:
- formohydroxamic acid;
- aggregates;
- dimerization;
- NBO;
- hydrogen bonding
Abstract
The presence of hydrogen bonding interactions in several tautomeric forms of formohydroxamic acid (FHA) and 1:1 association among the tautomeric forms and water-coordinated tautomeric forms of FHA is explored theoretically. Out of the seven equilibrium structures, four tautomeric forms have been selected for aggregation with single water molecule and dimer formation. Fifteen aggregates of FHA with H2O have been optimized at MP2/AUG-cc-PVDZ level and analyzed for intramolecular and intermolecular H-bond interactions. Twenty-seven dimers of the four tautomeric forms have been obtained at MP2/6-31+G* level. The stabilization energies associated with dimerization and adduct formation with water are the result of H-bond interactions and range from very weak to medium. The atomic charges and NBO analysis indicate that the electrostatic and the charge transfer are the important components favoring H-bond formation. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008