Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia



Advanced Search

Journal of Structural Chemistry

2015 year, number 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, Hoda Pasdar
Islamic Azad University, Kerman, Tehran, Iran
Keywords: [Cr(CO)py] complexes, substituent effect, solvent effect, N NQR parameters

Abstract

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.