On the correlation between the blue shift of hydrogen bonding and the proton donor-proton acceptor distance
β Scribed by Jin-X Wang; Yong Feng; Lei Liu; Xiao-Song Li; Qing-Xiang Guo
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 512 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0256-7660
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π SIMILAR VOLUMES
## Abstract The optimized geometry of isolated trimethylamine (TMA), its hydrogen bond complexes with phenol derivatives and protonated TMA is calculated at the B3LYP/6β31++G(d,p) level. A natural bond orbital (NBO) analysis on these systems is carried out at the same level of theory. In isolated T
2%~ diffcrcncc in chemicnt shift between hydrogen bonded protons and deutcrons has been cxzmincd bodr tlworetitally nnd cxpcrimcntaliy. it is shown that valuable information about the hydrogen bond poteM can bc cxtmcted from this isotope effect on chcmicd rhifts.