1-Pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide complex: synthesis, characterization and DFT calculations.
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) (1)H and (13)C 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 (〈α〉), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (〈β〉) of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions.
Pamukkale University, Tavas Vocational College, 20225 Tavas, Denizli, Turkey.
Ahmet
A
Kunduracıoğlu
Sakarya University, Art and Science Faculty, Department of Physics, 54140 Sakarya, Turkey.
Ömer
Ö
Tamer
Sakarya University, Art and Science Faculty, Department of Physics, 54140 Sakarya, Turkey. Electronic address: davci@sakarya.edu.tr.
Davut
D
Avcı
Anadolu University, Faculty of Science, Department of Chemistry, 26470 Eskişehir, Turkey.
Ibrahim
I
Kani
Sakarya University, Art and Science Faculty, Department of Physics, 54140 Sakarya, Turkey.
Yusuf
Y
Atalay
Ege University, Faculty of Science, Department of Chemistry, 35100 Bornova, Izmir, Turkey.
Bekir
B
Cetinkaya
D001562:Benzimidazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D001965:Bromides / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D009942:Organometallic Compounds / Q000138:chemical synthesis* / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
D001562:Benzimidazoles; D001965:Bromides; D009942:Organometallic Compounds
DFT and PBE1PBE calculations; FT-IR; HOMO–LUMO analysis; NLO properties; Silver(I) NHC complex; X-ray structure determination