FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene
- 1 November 2012
- journal article
- Published by Elsevier BV in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- Vol. 97, 411-422
- https://doi.org/10.1016/j.saa.2012.06.028
Abstract
No abstract availableKeywords
This publication has 26 references indexed in Scilit:
- Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysisSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
- Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of l-histidinium bromide monohydrate: A density functional theorySpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
- Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acidJournal of Raman Spectroscopy, 2009
- FTIR and FT Raman spectra, vibrational assignments, ab initio, DFT and normal coordinate analysis of α,α dichlorotolueneSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009
- Molecular polarization potential maps of the nucleic acid basesInternational Journal of Quantum Chemistry, 1996
- Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale FactorsThe Journal of Physical Chemistry, 1996
- SCRF calculation of the effect of water on the topology of the molecular electrostatic potentialThe Journal of Physical Chemistry, 1993
- The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forcesJournal of the American Chemical Society, 1992
- Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethyleneJournal of the American Chemical Society, 1983
- Vibrational spectra of benzene derivatives—XI 1,3,5- and 1,2,3-trisubstituted compoundsSpectrochimica Acta Part A: Molecular Spectroscopy, 1971