AI Article Synopsis
- A novel silver(I) complex was created and its structure was determined using single crystal X-ray analysis, alongside characterization through FT-IR, NMR, and UV-vis spectroscopy.
- The electronic and molecular properties, including vibrational frequencies, chemical shifts, and electronic transitions, were calculated using advanced computational methods like density functional theory (DFT).
- Additional analyses investigated properties such as dipole moment, polarizability, and hyperpolarizability, while Natural Bond Orbital (NBO) analysis helped identify hyperconjugative interactions and charge distributions within the complex.
Article Abstract
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.
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| http://dx.doi.org/10.1016/j.saa.2013.10.075 | DOI Listing |
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