Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/7818
Title: 1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations
Authors: Kunduracıoglu, Ahmet
Tamer, Ö.
Avci, D.
Kani, I.
Atalay, Y.
Çetinkaya, B.
Keywords: DFT and PBE1PBE calculations
FT-IR
HOMO-LUMO analysis
NLO properties
Silver(I) NHC complex
X-ray structure determination
Chemical bonds
Density functional theory
Polarization
Quantum chemistry
Ultraviolet visible spectroscopy
Homo-lumo analysis
Silvers (i)
X-ray structure determinations
Sulfur compounds
benzimidazole derivative
bromide
organometallic compound
article
chemical structure
chemistry
conformation
electron
infrared spectroscopy
nonlinear system
quantum theory
static electricity
synthesis
thermodynamics
ultraviolet spectrophotometry
vibration
X ray crystallography
Benzimidazoles
Bromides
Crystallography, X-Ray
Electrons
Models, Molecular
Molecular Conformation
Nonlinear Dynamics
Organometallic Compounds
Quantum Theory
Spectrophotometry, Ultraviolet
Spectroscopy, Fourier Transform Infrared
Static Electricity
Thermodynamics
Vibration
Publisher: Elsevier
Abstract: A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3- nbuthylbenzimidazolesilver(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) 1H and 13C 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 (µ), the mean polarizability (aa), the anisotropy of the polarizability (??), the mean first-order hyperpolarizability (aa) of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions.
URI: https://hdl.handle.net/11499/7818
https://doi.org/10.1016/j.saa.2013.10.075
ISSN: 1386-1425
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Tavas Meslek Yüksekokulu Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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