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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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