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The effect of substitution on the intramolecular hydrogen bonding in 3‐hydroxy‐propenethial
Author(s) -
Raissi H.,
Jalbout A. F.,
Nasseria M. A.,
Yoosefian M.,
Ghiassi H.,
Hameed A. J.
Publication year - 2008
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.21603
Subject(s) - intramolecular force , hydrogen bond , chemistry , atoms in molecules , computational chemistry , density functional theory , molecule , electron density , solvent , substitution (logic) , hydrogen , electron , stereochemistry , organic chemistry , physics , quantum mechanics , computer science , programming language
The intramolecular hydrogen bond strength of 3‐hydroxy‐propenethial (HPT) as well as the fluoro, chloro, bromo, and methyl derivatives were investigated at the B3LYP/6‐311++ G ** level of theory. Solvent‐based calculations (in water) for HPT and derivatives were also carried out. The nature of the intramolecular hydrogen bond existing within the molecular under investigation has been studied by means of the Bader theory of atoms in molecules (AIM) that is based upon the use topological properties in terms of the electron density. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008