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.
引用
收藏
页码：251 / 258
页数：8
相关论文
共 50 条
  • [31] B3LYP/6-311++G** study of monohydrates of α- and β-D-glucopyranose:: hydrogen bonding, stress energies, and effect of hydration on internal coordinates
    Momany, FA
    Appell, M
    Strati, G
    Willett, JL
    CARBOHYDRATE RESEARCH, 2004, 339 (03) : 553 - 567
  • [32] Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method
    Babkov, Lev M.
    Baran, Jan
    Davydova, Nadejda A.
    Pietraszko, A.
    Uspenskiy, Kirill E.
    SARATOV FALL MEETING 2005: LASER PHYSICS AND PHOTONICS, SPECTROSCOPY AND MOLECULAR MODELING VI, 2006, 6165
  • [33] Matrix-isolation FT-IR spectroscopic study and theoretical DFT(B3LYP)/6-31++G** calculations of the vibrational and conformational properties of tyrosine
    Ramaekers, R
    Pajak, J
    Rospenk, M
    Maes, G
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2005, 61 (07) : 1347 - 1356
  • [34] Theoretical study of the regioselectivity of the reaction between tetrachloromethane and trivalent phosphorus derivatives using the DFT B3LYP/6-31G(d) method
    Barhoumi, Ali
    Bakkas, Salem
    El Hajbi, Abdeslam
    MOROCCAN JOURNAL OF CHEMISTRY, 2016, 4 (03): : 639 - 650
  • [35] IR and Raman Vibrational Assignments for Metal-free Phthalocyanine from Density Functional B3LYP/6-31G(d) Method
    张宪玺
    鲍猛
    潘娜
    张跃兴
    姜建壮
    Chinese Journal of Chemistry, 2004, (04) : 325 - 332
  • [36] IR and Raman vibrational assignments for metal-free phthalocyanine from density functional B3LYP/6-31G(d) method
    Zhang, XX
    Bao, M
    Pan, N
    Zhang, YX
    Jiang, JZ
    CHINESE JOURNAL OF CHEMISTRY, 2004, 22 (04) : 325 - 332
  • [37] Spectroscopic (FT-IR, FT-Raman and 1H and 13C NMR) and theoretical in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels study of benzenesulfonic acid and alkali metal benzenesulfonates
    Swiderski, G.
    Kalinowska, M.
    Swislocka, R.
    Wojtulewski, S.
    Lewandowski, W.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 100 : 41 - 50
  • [38] THEORETICAL APPROACH OF DFT B3LYP/6-31G (d, p) ON EVALUATING THE PERFORMANCE OF tert-BUTYLHYDROQUINONE AND FREE FATTY ACIDS IN INHIBITING THE OXIDATION OF PALM OLEIN
    Ali, Radian
    Bulat, Ku Halim Ku
    Azmi, Alyza A.
    Anuar, Sabiqah Tuan
    JOURNAL OF OIL PALM RESEARCH, 2019, 31 (01): : 122 - 129
  • [39] Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311++G** calculated absolute shieldings
    Blanco, Fernando
    Alkorta, Ibon
    Elguero, Jose
    MAGNETIC RESONANCE IN CHEMISTRY, 2007, 45 (09) : 797 - 800
  • [40] The calculation of active Raman modes of α-quartz crystal via density functional theory based on B3LYP Hamiltonian in 6-311+G(2d) basis set
    Talebian, M.
    Talebian, E.
    Abdi, A.
    PRAMANA-JOURNAL OF PHYSICS, 2012, 78 (05): : 803 - 810
12345