SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.121, pp.35-45, 2014 (SCI-Expanded)
Article / Article
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Science Citation Index Expanded (SCI-EXPANDED), Scopus
X-ray structure determination, FT-IR, DFT and PBE1PBE calculations, NLO properties, HOMO-LUMO analysis, Silver(I) NHC complex, EFFECTIVE CORE POTENTIALS, N-HETEROCYCLIC CARBENES, CROSS-COUPLING REACTIONS, MOLECULAR CALCULATIONS, ENERGY DISTRIBUTION, IR-SPECTRA, CATALYSTS, POLARIZABILITIES, METATHESIS
Anadolu University Affiliated:
A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV-vis spectroscopies were employed to investigate the electronic transition behaviors of the complex. Additionally, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift and electronic transition values of silver(I) complex were calculated by using density functional theory levels (B3LYP and PBE1PBE) with LANL2DZ basis set. Also, the vibrational frequencies were supported on the basis of the potential energy distribution (PED) analysis calculated for PBE1PBE level. We were also investigated total static dipole moment (mu), the mean polarizability (), the anisotropy of the polarizability (Delta alpha), the mean first-order hyperpolarizability () of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions. (C) 2013 Elsevier B.V. All rights reserved.