期刊
JOURNAL OF COORDINATION CHEMISTRY
卷 74, 期 4-6, 页码 584-597出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00958972.2021.1880574
关键词
Dioxidomolybdenum(VI) complex; DFT; HOMO-LUMO; NLO
资金
- UGC, New Delhi, India [F1-17.1/2014-15/RGNF-2014-15-ST-MAD-87390/(SA-III/Website)]
The synthesis and characterization of a mononuclear dioxidomolybdenum(VI) complex with N-(dehydroacetic acid)-salicylic acid hydrazide have been reported. The study revealed that the complex possesses a distorted octahedral geometry. The experimental spectral analysis was found to be in good agreement with the theoretical results.
Mononuclear dioxidomolybdenum(VI) complex with N-(dehydroacetic acid)-salicylic acid hydrazide having the formula [(MoO2)-O-VI(dha-sah)(CH3OH)] is reported. The complex was synthesized by reaction of [(MoO2)-O-VI(acac)(2)] with the said ligand in 1:1 metal-ligand ratio in methanol. The complex was characterized by elemental analysis, H-1 and C-13 NMR, FT-IR, electronic absorption spectroscopic and powdered X-ray diffractometry studies. Assignments of molecular geometrical parameters, molecular electrostatic potentials, nonlinear optical properties and frontier molecular orbitals of the titled complex were performed with the Gaussian 09 software package using density functional theory methods with B3LYP hybrid exchange-correlation functional and the standard LANL2DZ basis set. The experimental spectral analysis has been found in good agreement with the theoretical results. The overall study has revealed that the complex under investigation possesses a distorted octahedral geometry.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据