DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc(II) and natural bond orbitals

被引：37
作者：
Costa, A. C., Jr. [1 ,2 ]
Ondar, G. F. [2 ]
Versiane, O. [2 ]
Ramos, J. M. [3 ]
Santos, T. G. [4 ]
Martin, A. A. [4 ]
Raniero, L. [4 ]
Bussi, G. G. A. [3 ]
Tellez Soto, C. A. [4 ]
机构：
[1] Univ Fed Fluminense, Inst Quim, Dept Quim Inorgan, BR-24210150 Niteroi, RJ, Brazil
[2] Inst Fed Educ Ciencia & Tecnol Rio de Janeiro IFR, Unidade Rio de Janeiro, Rio De Janeiro, RJ, Brazil
[3] Univ Fed Rio de Janeiro, Inst Quim, BR-21945970 Rio De Janeiro, RJ, Brazil
[4] UNIVAP, Inst Res & Dev, IP&D, Lab Biomed Vibrat Spect, BR-12224000 Sao Jose Dos Campos, SP, Brazil
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 105卷
基金：
巴西圣保罗研究基金会;
关键词：
Bis(diethyldithiocarbamate)zinc(II) complex; FT-infrared; FT-Raman spectra; DFT method; Natural bond orbitals; TRANSFORM INFRARED-SPECTRUM; MOLECULAR-STRUCTURE; ZINC DIETHYLDITHIOCARBAMATE; COMPLEX; COBALT; MODES;
D O I：
10.1016/j.saa.2012.11.097
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Theoretical and experimental bands have been assigned for the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of the bis-(diethydithiocarbamate)Zn(II) complex, [Zn(DDTC)(2)]. The calculations and spectra interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra as well as band deconvolution analysis. To assign the metal-ligand normal modes the deviation percentage of the geometrical parameters was used. Results confirms a pseudo tetrahedral structure around the Zn(II) cation. The calculated infrared and Raman spectra has an excellent agreement with the experimental spectra. The Natural Bond Orbital analysis (NBO) was carried out as a way to study the Zn(II) hybridization leading to the pseudo tetrahedral geometry of the framework of the [Zn(DDTC)(2)] complex, and to study also which are the donor NBO and the acceptor NBO in meaningful charge transfer through the Second Order Perturbation Theory Analysis of Fox Matrix in NBO basis. (C) 2012 Elsevier B.V. All rights reserved.
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收藏
页码：251 / 258
页数：8
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