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Volumn 93, Issue , 2012, Pages 33-46
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The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid
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Author keywords
4 Chloro 3,5 dinitrobenzoic acid; DFT; Hyperpolarizability; NBO analysis; NMR and UV spectra; Vibrational spectra
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Indexed keywords
ATOMIC ORBITAL;
BASIS SETS;
CHARGE DELOCALIZATION;
CONDENSED STATE;
DENSITY FUNCTIONALS;
DFT;
DFT CALCULATION;
DIMERIC STRUCTURE;
EXPERIMENTAL DATA;
FIRST HYPERPOLARIZABILITIES;
FT-RAMAN;
FTIR AND FT-RAMAN SPECTRA;
GEOMETRICAL PARAMETERS;
GEOMETRICAL STRUCTURE;
HYPER-POLARIZABILITY;
HYPERCONJUGATIVE INTERACTIONS;
MOLECULAR CONFORMATION;
MOLECULAR ELECTROSTATIC POTENTIALS;
MOLECULAR ENERGIES;
NATURAL BOND ORBITAL ANALYSIS;
NBO ANALYSIS;
NONLINEAR OPTICAL;
NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS;
OSCILLATOR STRENGTHS;
POLARIZABILITIES;
QUANTUM CHEMICAL CALCULATIONS;
SINGLE CRYSTAL XRD;
TORSION ANGLE;
UV SPECTRUM;
UV- AND;
VIBRATIONAL WAVENUMBERS;
WAVE NUMBERS;
CHEMICAL BONDS;
DENSITY FUNCTIONAL THEORY;
POLARIZATION;
QUANTUM CHEMISTRY;
SPECTROSCOPIC ANALYSIS;
SULFUR COMPOUNDS;
ULTRAVIOLET SPECTROSCOPY;
VIBRATIONAL SPECTRA;
MOLECULES;
3,5 DINITROBENZOIC ACID;
3,5-DINITROBENZOIC ACID;
NITROBENZOIC ACID DERIVATIVE;
ARTICLE;
CHEMICAL STRUCTURE;
CHEMISTRY;
HALOGENATION;
INFRARED SPECTROSCOPY;
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;
RAMAN SPECTROMETRY;
ULTRAVIOLET SPECTROPHOTOMETRY;
HALOGENATION;
MAGNETIC RESONANCE SPECTROSCOPY;
MODELS, MOLECULAR;
NITROBENZOATES;
SPECTROPHOTOMETRY, ULTRAVIOLET;
SPECTROSCOPY, FOURIER TRANSFORM INFRARED;
SPECTRUM ANALYSIS, RAMAN;
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EID: 84860152727
PISSN: 13861425
EISSN: None
Source Type: Journal
DOI: 10.1016/j.saa.2012.02.110 Document Type: Article |
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Times cited : (119)
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References (47)
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