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

2015 год, номер 8

THEORETICAL STUDY OF SOLVENT AND SUBSTITUENT EFFECTS ON THE STRUCTURE, 14N NQR AND ELECTRONIC SPECTRA OF [Cr(CO)5py]

M.Z. Fashami, R. Ghiasi, H. Pasdar
Islamic Azad University, Kerman, Tehran, Iran
rezaghiasi1353@yahoo.com
Ключевые слова: [Cr(CO)py] complexes, substituent effect, solvent effect, N NQR parameters
Страницы: 1537-1544

Аннотация

The structure, 14N NQR parameters, electronic spectra, and hyperplarizability of [Cr(CO)5py] in seven different solvents were theoretically computed with MPW1PW91 method based on Polarizable Continuum Model (PCM). The substituent effects in para- substituted Cr(CO)5-pyridine complexes have been evaluated. The results indicate that both polarity of solvents and the substituents have played a significant role on the structures and properties of complexes. The study also shows that the structural and solvent modification change the NLO properties.

DOI: 10.15372/JSC20150804
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