Experimental and ab-initio studies of the spectroscopic properties of N,N′, N"-triphenylguanidine and N,N′,N"-triphenylguanidinium chloride

被引：14

作者：

Cardoso, C. ^{[1
]}

Silva, P. S. Pereira ^{[2
]}

Silva, M. Ramos ^{[3
]}

Beja, A. Matos ^{[3
]}

Paixao, J. A. ^{[3
]}

Nogueira, F. ^{[1
]}

Sobral, A. J. F. N. ^{[4
]}

机构：

[1] Univ Coimbra, CFC, Dept Phys, P-3004516 Coimbra, Portugal

[2] Inst Politecn Castelo Branco, Escola Super Agraria, Coimbra, Portugal

[3] Univ Coimbra, CEMDRX, Dept Phys, P-3004516 Coimbra, Portugal

[4] Univ Coimbra, Dept Chem, P-3004535 Coimbra, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 878卷 / 1-3期

关键词：

N; ''-triphenylguanidine; absorption spectra; infrared spectra; ab-initio calculations; DFT calculations;

D O I：

10.1016/j.molstruc.2007.08.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Triphenylguanidinium chloride was synthesized and the corresponding infrared (I R) spectra was measured. Four different conformers of triphenylguanidine, two neutral and two protonated forms, have been studied by means of ab-initio calculations. The four geometries were optimized using Hartree-Fock and DFT/B3LYP 6-31G(d,p)+ level of theory. The calculated vacuum equilibrium geometries are compared with several existing crystal structures. The IR spectra of the neutral and protonated molecules were also computed and the vibrational modes were assigned to the most intense calculated frequencies. The optimized geometries were used in a Time Dependent Density Functional Theory calculation of the optical absorption spectra. Both the IR and visible ab-initio spectra were compared with the triplienylguanidine and triphenylguanidinium chloride experimental spectra. (C) 2007 Elsevier B.V.. All rights reserved.

引用

页码：169 / 176

页数：8

共 46 条

[1] THEORETICAL-STUDIES ON THE RELATIVE STABILITY OF NEUTRAL AND PROTONATED N,N'-DIARYLGUANIDINES IN AQUEOUS-SOLUTION USING CONTINUUM SOLVENT MODELS [J].