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The Influence of Short-Range Geometry on the Chemical Shift of Protons in Hydrogen Bonds

✍ Scribed by U. Sternberg; E. Brunner


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
513 KB
Volume
108
Category
Article
ISSN
1064-1858

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## Abstract The optimized geometry of isolated trimethylamine (TMA), its hydrogen bond complexes with phenol derivatives and protonated TMA is calculated at the B3LYP/6‐31++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