Fourier transform infrared and Raman spectra: Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 60, Issue 8-9, 2004, Pages 2171-2180

  Téllez S, Claudio A ^a   Hollauer, Eduardo ^a   Giannerini, Tiago ^a   Da Silva, M I Pais ^b   Mondragon M A ^c   Rodriguez T J R ^c   Castano V M ^c  

^a Niterói Centro   (Brazil)

^b PONTIFICAL CATHOLIC UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c CENTRO DE FÍSICA APLICADA Y TECNOLOGÍA AVANZADA   (Mexico)

Author keywords

Ab initio calculations; AM1; DFT B3LYP 6 31G(d); Dimethylterephthalate; Fourier transform infrared and Raman spectra; M ller Plesset; MP2; PM3 methods

Indexed keywords

ANISOTROPY; COMPUTER OPERATING SYSTEMS; CORRELATION METHODS; CRYSTALLINE MATERIALS; DESIGN FOR TESTABILITY; DIFFUSION; RAMAN SCATTERING; REFLECTION; VIBRATION CONTROL;

AB INITIO CALCULATIONS; DIMETHYLTEREPHTHALATE; PM3 METHODS; TEREPHTHALIC ACID;

FOURIER TRANSFORM INFRARED SPECTROSCOPY;

DIETHYL TEREPHTHALATE; DIMETHYL 4 PHTHALATE; DIMETHYL 4-PHTHALATE; PHTHALIC ACID DERIVATIVE; TEREPHTHALIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; FOURIER ANALYSIS; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY;

FOURIER ANALYSIS; MOLECULAR STRUCTURE; PHTHALIC ACIDS; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 3042840351     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2003.11.011     Document Type: Article

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