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Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial
Author(s) -
Raissi H.,
Jalbout A. F.,
Fazli M.,
Yoosefian M.,
Ghiassi H.,
Wang Z.,
de Leon A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21785
Subject(s) - intramolecular force , hydrogen bond , conformational isomerism , atoms in molecules , chemistry , density functional theory , molecule , computational chemistry , low barrier hydrogen bond , electron density , topology (electrical circuits) , electron , stereochemistry , physics , quantum mechanics , mathematics , organic chemistry , combinatorics
Intramolecular H‐bonds existing for derivatives of 3‐amino‐propenethial have been studied using the B3LYP/6‐311++G** level of theory. The nature of these interactions, known as resonance assisted hydrogen bonds, has been discussed. The topological properties of the electron density distributions for N—H—S intramolecular bridges have been analyzed in terms of the Bader theory of atoms in molecules. Correlations between the H‐bond strength and topological parameters have been also studied. Furthermore, we obtained the exact value of the intramolecular hydrogen bond energies by the related rotamers method. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009