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Volumn 82, Issue 1, 2011, Pages 444-455
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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 analysis
a
b
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Author keywords
13C and 1H NMR; DFT; FT IR; NLO; UV vis
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Indexed keywords
ABSORPTION WAVELENGTHS;
ATOMIC ORBITAL;
B3LYP/6-31G;
BASIS SETS;
DFT;
ELECTRONIC TRANSITION;
EXPERIMENTAL VALUES;
FIRST HYPERPOLARIZABILITIES;
FT-IR;
FT-IR SPECTRUM;
HYPER-POLARIZABILITY;
ISOTROPIC CHEMICAL SHIFTS;
LUMO ENERGY;
MOLECULAR CONFORMATION;
MOLECULAR ENERGIES;
NLO;
NMR CHEMICAL SHIFTS;
NMR SPECTRUM;
NON-LINEAR OPTICAL MATERIAL;
POLARIZABILITIES;
SCALED QUANTUM MECHANICS;
SPECTROSCOPIC DATA;
SPECTROSCOPIC PROPERTY;
STANDARD ENTHALPY;
STANDARD ENTROPY;
STANDARD HEAT CAPACITY;
TIME-DEPENDENT DFT;
TITLE COMPOUNDS;
TORSION ANGLE;
TOTAL ENERGY DISTRIBUTIONS;
UV-VIS;
UV-VIS ABSORPTION SPECTRA;
VIBRATIONAL MODES;
VIBRATIONAL WAVENUMBERS;
CHARGE TRANSFER;
CHEMICAL SHIFT;
CONFORMATIONS;
DENSITY FUNCTIONAL THEORY;
ELECTRONIC PROPERTIES;
MOLECULES;
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;
OPTICAL MATERIALS;
POLARIZATION;
QUANTUM CHEMISTRY;
QUANTUM THEORY;
SPECTRUM ANALYSIS;
STANDARDS;
THERMODYNAMIC PROPERTIES;
ULTRAVIOLET SPECTROSCOPY;
CHEMICAL ANALYSIS;
3,4 DIMETHOXYPHENYLACETONITRILE;
3,4-DIMETHOXYPHENYLACETONITRILE;
ACETONITRILE;
ACETONITRILE DERIVATIVE;
ACRYLONITRILE;
ARTICLE;
CHEMICAL MODEL;
CHEMICAL STRUCTURE;
CHEMISTRY;
CONFORMATION;
ELECTRONICS;
INFRARED SPECTROSCOPY;
METHODOLOGY;
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;
SPECTROPHOTOMETRY;
TEMPERATURE;
THEORETICAL MODEL;
THERMODYNAMICS;
VIBRATION;
ACETONITRILES;
ACRYLONITRILE;
ELECTRONICS;
MAGNETIC RESONANCE SPECTROSCOPY;
MODELS, CHEMICAL;
MODELS, MOLECULAR;
MODELS, THEORETICAL;
MOLECULAR CONFORMATION;
SPECTROPHOTOMETRY;
SPECTROSCOPY, FOURIER TRANSFORM INFRARED;
TEMPERATURE;
THERMODYNAMICS;
VIBRATION;
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EID: 80052793371
PISSN: 13861425
EISSN: None
Source Type: Journal
DOI: 10.1016/j.saa.2011.07.076 Document Type: Article |
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Times cited : (139)
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References (53)
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