Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods-Reference-Cited by-同舟云学术

Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods

Published:2015-04 Issue: Volume:140 Page:544-562
ISSN:1386-1425
Container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
language:en
Short-container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Author:

Gladis Anitha E.,Joseph Vedhagiri S.,Parimala K.

Publisher

Elsevier BV

Subject

Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry

Reference82 articles.

1. The IR and Raman spectra of 2-amino pyrimidine complexes of some Zn(II), Cd(II) and Hg(II) halides

2. A theoretical vibrational spectroscopic study with density functional theory and force field refinement calculation methods on free 4-aminopyrimidine molecule

3. Simulation of IR and Raman spectral based on scaled DFT force fields: A case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment

4. Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory

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