FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex:: [Ni(GAA)(Ser)]

被引：21
|
作者：
Ramos, Joanna Maria
Versiane, Otavio
Felcman, Judith
Tellez Soto, Claudio A.
机构：
[1] Univ Fed Fluminense, Inst Quim, Dept Quim, BR-24210150 Niteroi, RJ, Brazil
[2] Ctr Fed Educ Tecnol Quim Nilopolis, CEFETEQ, Rio De Janeiro, Brazil
[3] Pontificia Univ Catolica Rio de Janeiro, Dept Quim, Rio de Janeiro, Brazil
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2007年 / 67卷 / 3-4期
关键词：
guanidinoacetieserinenickel(II) complex; structure and vibrational spectra; DFT : B3LYP/6-31G;
D O I：
10.1016/j.saa.2006.07.058
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Vibrational assignment and structural determination for the guanidinoacetieserinenickel(II) complex have been made through DFT:B3LYP/6-31G calculations. A full discussion of the framework vibrational modes was done using as criteria the geometry study of distorted structures generated for the vibrational modes. Incidentally, the normal co-ordinate treatments have been made in order to clarify the assignments for the Ni(N)(2)(O)(2) structural fragment. The calculated DFT spectra in the high and low energy regions agree well with the observed ones. (C) 2006 Elsevier B.V. All rights reserved.
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页码：1037 / 1045
页数：9
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