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Density Functional Theory Study on Conformers of Benzoylcholine Chloride
The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) b...
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| Главные авторы: | , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Hindawi Limited
2013-01-01
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| Серии: | Journal of Spectroscopy |
| Online-ссылка: | http://dx.doi.org/10.1155/2013/369342 |
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