| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394984 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
⺠Observing changes during optimization steps show the necessity of diffuse functions. ⺠Optimized structures show different types of intramolecular H bondings. ⺠H bondings are confirmed by NBO, NMR and NQR parameters. ⺠NBO analysis can answer some observed discrepancies on NMR and NQR calculations. ⺠Analyzing theoretical and experimental 1H CS confirms the predicted H bondings.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Fatemeh Ektefa, Maryam Anafche, Nasser L. Hadipour,