Int. J. Mol. Sci. 2004, 5(1), 1-12; doi:10.3390/i5010001
Article

Structure, Stability and Interaction Studies on Schiff Base Analogue Systems

Received: 30 August 2004; Accepted: 9 December 2004 / Published: 26 December 2004
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: Ab initio and density functional theory methods have been applied to study the molecular structure and interaction of water with N-methyl-2-propenylidenimine and Nmethyl- 2-butenylidenimine molecules. The most possible reactive sites of the above molecules have been identified for the water interactions. The strength of the hydrogen bond is discussed using the atomic charges, which were calculated using the Mulliken population analysis and Natural population analysis schemes at MP2/6-31G* level of theory. The electron density (ρ) and laplacian of electron density (∇2ρ) have been calculated for the possible existence of the hydrogen bonds with CH and CH3 groups of molecules using the “Atoms in molecules” approach. The chemical hardness and chemical potential for these complexes have been calculated at HF/6-31G* level of theory and discussed for the conformational stability of these molecules.
Keywords: ab initio; density functional theory; interaction energy; N-methyl-2- propenylidenimine; N-methyl-2-butenylidenimine
PDF Full-text Download PDF Full-Text [267 KB, uploaded 19 June 2014 00:03 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

Kolandaivel, P.; Kanakaraju, R. Structure, Stability and Interaction Studies on Schiff Base Analogue Systems. Int. J. Mol. Sci. 2004, 5, 1-12.

AMA Style

Kolandaivel P, Kanakaraju R. Structure, Stability and Interaction Studies on Schiff Base Analogue Systems. International Journal of Molecular Sciences. 2004; 5(1):1-12.

Chicago/Turabian Style

Kolandaivel, P.; Kanakaraju, R. 2004. "Structure, Stability and Interaction Studies on Schiff Base Analogue Systems." Int. J. Mol. Sci. 5, no. 1: 1-12.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert