Name
Abstract | ||
|---|---|---|
Density functional theory computations with the B3LYP/6-311++G(2df,2p) method and IR spectroscopy are employed in investigating the properties of twenty -hydrogen bonded complexes between substituted phenols and hexamethylbenzene. All complexes possess T-shaped structures. The methyl hyperconjugative effects on interactions energies and OH stretching frequencies are estimated via comparisons with previously reported theoretical and experimental results for analogous phenol complexes with benzene. The theoretical computations provide excellent quantitative predictions of the OH stretching frequency shifts ((OH)) resulting from the hydrogen bonding. The (OH) shifts in the hexamethylbenzene complexes are approximately twice as large as the corresponding shifts for the benzene complexes. Hirshfeld charges, electrostatic potential at nuclei values, and molecular electrostatic potential maps are employed in gaining insights into the mechanisms of methyl hyperconjugative effects on complex formation. (c) 2017 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2018 | 10.1002/jcc.25088 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
pi-hydrogen bonding, hexamethylbenzene, substituted phenols, OH stretching frequency, hyperconjugation, density functional theory computations | Hexamethylbenzene,Phenols,Benzene,Infrared spectroscopy,Computational chemistry,Chemistry,Phenol,Density functional theory,Hydrogen bond,Hyperconjugation | Journal |
Volume | Issue | ISSN |
39 | 10 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Boris Galabov | 1 | 0 | 0.34 |
| Valia Nikolova | 2 | 0 | 0.34 |
| Diana Cheshmedzhieva | 3 | 0 | 0.68 |
| Boriana Hadjieva | 4 | 0 | 0.34 |
| Henry F Schaefer | 5 | 22 | 7.18 |