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.

引用

页码：1037 / 1045

页数：9

共 50 条

[41] Vibrational spectroscopy [FTIR and FTRaman] investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 4-chloro 2-methylaniline using HF and DFT [LSDA, B3LYP and B3PW91] calculations
Ramaingam, S.
Periandy, S.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (03) : 1149 - 1161
[42] Corrosion Inhibition of Stainless Steel in 1.0 M Hydrochloric Acid Solution Using Novel Nonionic Surfactant: Electrochemical and Density Functional Theory/B3LYP/6-31G*Analysis
Fouda, A. S.
Wahba, A. M.
Al-Bonayan, Ameena M.
SURFACE ENGINEERING AND APPLIED ELECTROCHEMISTRY, 2021, 57 (06) : 689 - 702
[43] Corrosion Inhibition of Stainless Steel in 1.0 M Hydrochloric Acid Solution Using Novel Nonionic Surfactant: Electrochemical and Density Functional Theory/B3LYP/6-31G* Analysis
A. S. Fouda
A. M. Wahba
Ameena M. Al-Bonayan
Surface Engineering and Applied Electrochemistry, 2021, 57 : 689 - 702
[44] Fourier transform Raman spectra (in aqueous solution) of serine and tetraaqua serine aluminium(III) cation complex:: [Al(Ser)(H2O)4]2+.: DFT:B3LYP/3-21G structural and vibrational calculations
Téllez, CA
Silva, AD
Felcman, J
JOURNAL OF RAMAN SPECTROSCOPY, 2004, 35 (01) : 19 - 27
[45] Spectroscopic (FT-IR, FT-Raman, UV absorption, 1H and 13C NMR) and theoretical (in B3LYP/6-311++G** level) studies on alkali metal salts of caffeic acid
Swislocka, Renata
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 100 : 21 - 30
[46] Structural and vibrational study of the sulphate anion within the [Zn-Al] layered double hydroxide, using the theoretical methods AM1, PM3 and DFT B3LYP/6-311G
Bouimadaghene, Ibtissam
El Abdallaoui, Habib El Alaoui
El Hajbi, Abdeslam
MOROCCAN JOURNAL OF CHEMISTRY, 2015, 3 (03): : 556 - 565
[47] Synthesis, molecular structure and vibrational analysis of D-D-A based carbazole decorated phenothiazine-3-carbaldehyde: Experimental (FT-IR, UV and NMR) and density functional theory (DFT) calculations
Karuppasamy, Ayyanar
Krishnan, Kannan Gokula
Pillai, Muthiah Pillai Velayutham
Ramalingan, Chennan
JOURNAL OF MOLECULAR STRUCTURE, 2017, 1128 : 674 - 684
[48] 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
[49] Fourier transform infrared and Raman spectra of the complex cation diethyldithiocarbamate Cr(III) Di-hydrate, [Cr(DDTC)2(OH2)2]+. UV-Vis spectrum, DFT:B3LYP/6-311G(d, p) structural determination, vibrational and natural bond orbital analysis
Soares, Eliene Andrade
Tellez, Claudio
Fortes, Sabrina A.
Coelho, Anilton
Versiane, Otavio
Ferreira, Glaucio B.
Antonieta Mondragon, Maria
Tellez, Claudio A.
JOURNAL OF MOLECULAR STRUCTURE, 2022, 1256
[50] Comparison of epimeric methyl lithocholate and methyl iso-lithocholate molecules:: single crystal X-ray structure of methyl lithocholate, ab initio HF/6-31G*optimized structures and experimental and calculated DFT/B3LYP 13C NMR chemical shifts
Virtanen, E
Nissinen, M
Suontamo, R
Tamminen, J
Kolehmainen, E
JOURNAL OF MOLECULAR STRUCTURE, 2003, 649 (03) : 207 - 218

← 1 2 3 4 5 →