Investigation hydrogen-bonding capabilities of modified amide groups using calculated nuclear quadruple coupling constants
✍ Scribed by F. Elmi; N.L. Hadipour; F. Safinezhad
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 256 KB
- Volume
- 375
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Nuclear quadrupole coupling constants, vs, for 17 chemical species are calculated. These are retroamide, N-hydroxamide, N-amino amide, thioamide, methylamine and complexes which amide generates with retroamide and other modified amides. The charge distributions around quadrupolar nuclei are most affected upon intermolecular hydrogen bond formations. vs of these nuclei are computed using ab initio calculations. Some of our findings for average values of vs of 2 H, 14 N and 17 O in hydrogen bonds are 200.00 kHz, 4.40 MHz and 10.50 MHz, respectively. There is a fairly linear dependency between R OÁÁÁH and the logarithm of 2 H vs. This correlation is approximately linear for 17 O and 14 N nuclei.