Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2017 год, номер 1

SOLVENT EFFECTS ON THE NH STRETCHING OF 1-(4-PYRIDYL)PIPERAZINE

C. Parlak
Ege University, Izmir, Turkey
cparlak20@gmail.com
Ключевые слова: 1-(4-pyridyl)piperazine, DFT, NH stretching, solvent effect
Страницы: 174-179

Аннотация

The solvent effects on the NH stretching of 1-(4-pyridyl)piperazine (1-4pypp, C9H13N3) are investigated by density functional theory (DFT). The B3LYP hybrid density functional is used with the 6-311+G(3df,p) basis set in the polarizable continuum model (PCM). Computations are performed with 18 different polar or non-polar solvents. The calculated frequencies of the solvent-induced NH stretching vibrations are correlated with some solvent parameters such as the Kirkwood-Bauer-Magat (KBM) equation, the solvent acceptor number (AN), Swain parameters, and the linear solvation energy relationships (LSER). The present work explores the effects of the medium on the n(NH) vibrations. The findings of this research can be useful for piperazines.

DOI: 10.15372/JSC20170122
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