| Authors | Hossein Farsi,Abraham F Jalbout,,A. DE LEON |
|---|
| Journal | International Journal of Quantum Chemistry |
|---|
| Page number | 1609-1616 |
|---|
| Serial number | 1 |
|---|
| Volume number | 109 |
|---|
| IF | 1.166 |
|---|
| Paper Type | Full Paper |
|---|
| Published At | 2009 |
|---|
| Journal Grade | ISI |
|---|
| Journal Type | Typographic |
|---|
| Journal Country | Iran, Islamic Republic Of |
|---|
| Journal Index | ISI،JCR،Scopus |
|---|
| Keywords | hydrogen bond strength; electrons delocalization; DFT; theoretical calculations; AIM; NBO. |
|---|
Abstract
Intramolecular H-bonds existing for derivatives of 3-iminopropenylamine have been studied using the B3LYP/6-311G** level of theory. The
nature of these interactions, known as resonance-assisted hydrogen bonds, has been
discussed. Vibrational frequencies for -derivatives were calculated at the same level of
theory. The topological properties of the electron density distributions for NOHN
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/6-311G** 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.
