Intramolecular hydrogen bonding in 3‐imino‐propenylamine: Theoretical investigations |
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Authors: | H Raissi A F Jalbout H Farsi B Abbasi A de Leon S Moghiminia |
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Institution: | 1. Chemistry Department, Birjand University, Birjand, Iran;2. Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Mexico D.F |
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Abstract: | Intramolecular H‐bonds existing for derivatives of 3‐imino‐propenylamine 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. Vibrational frequencies for α‐derivatives were calculated at the same level of theory. The topological properties of the electron density distributions for N? H···N intramolecular bridges have been analyzed in terms of the Bader theory of atoms in molecules (AIM). Calculation for 3‐imino‐propenylamine derivatives in water solution were also carried out at B3LYP/6‐311++G** level of theory. Finally, the analysis of hydrogen bond in this molecule and their derivatives by quantum theory of natural bond orbital methods fairly support the ab initio results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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Keywords: | hydrogen bond strength electrons delocalization DFT theoretical calculations AIM NBO |
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