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Volumn 86, Issue , 2012, Pages 139-151
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Spectroscopic (FT-IR, FT-Raman and UV-vis) investigation and frontier molecular orbitals analysis on 3-methyl-2-nitrophenol using hybrid computational calculations
a
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Author keywords
3 Methyl 2 nitrophenol, Vibrational frequencies, LSDA B3LYP, Bruker IFS and HOMO LUMO
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Indexed keywords
3-METHYL-2-NITROPHENOL, VIBRATIONAL FREQUENCIES, LSDA/B3LYP, BRUKER IFS AND HOMO-LUMO;
ANHARMONIC;
BASIS SETS;
EXPERIMENTAL VALUES;
FRONTIER MOLECULAR ORBITALS;
FT-RAMAN;
FTIR AND FT-RAMAN SPECTRA;
FUNDAMENTAL MODES;
GEOMETRICAL PARAMETERS;
GEOMETRY OPTIMIZATION;
HF AND DFT;
HYBRID COMPUTATIONAL;
INFRARED SPECTRUM;
IR INTENSITIES;
LUMO ENERGY;
OPTIMIZED GEOMETRIES;
RAMAN ACTIVITIES;
STANDARD ENTHALPY;
STANDARD ENTROPY;
STANDARD HEAT CAPACITY;
SUBSTITUTED PHENOL;
TITLE COMPOUNDS;
VIBRATIONAL WAVE NUMBERS;
BENZENE;
CHARGE TRANSFER;
GEOMETRY;
MOLECULAR ORBITALS;
OPTIMIZATION;
PHENOLS;
SPECTROSCOPIC ANALYSIS;
SPECTROSCOPY;
STANDARDS;
THERMODYNAMIC PROPERTIES;
MOLECULAR VIBRATIONS;
2 NITROPHENOL;
2-NITROPHENOL;
3 METHYL 2 NITROPHENOL;
3-METHYL-2-NITROPHENOL;
NITROPHENOL;
SOLVENT;
ABSORPTION;
ARTICLE;
CHEMICAL MODEL;
CHEMISTRY;
CONFORMATION;
ELECTRON;
ENTROPY;
INFRARED SPECTROSCOPY;
QUANTUM THEORY;
RAMAN SPECTROMETRY;
ULTRAVIOLET SPECTROPHOTOMETRY;
VIBRATION;
ABSORPTION;
ELECTRONS;
ENTROPY;
MODELS, CHEMICAL;
MOLECULAR CONFORMATION;
NITROPHENOLS;
QUANTUM THEORY;
SOLVENTS;
SPECTROPHOTOMETRY, ULTRAVIOLET;
SPECTROSCOPY, FOURIER TRANSFORM INFRARED;
SPECTRUM ANALYSIS, RAMAN;
VIBRATION;
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EID: 83655167125
PISSN: 13861425
EISSN: None
Source Type: Journal
DOI: 10.1016/j.saa.2011.10.020 Document Type: Article |
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Times cited : (29)
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References (65)
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