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.
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