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Volumn 71, Issue 5, 2009, Pages 1907-1913
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Density functional theory calculations of the internal rotations and vibrational spectra of 2-, 3- and 4-formyl pyridine
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Author keywords
Density functional method; Formyl pyridine; Infrared spectra; Pyridine carboxaldehydes; Vibrational wavenumbers
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Indexed keywords
CONFORMATIONS;
INFRARED SPECTROSCOPY;
MOLECULAR SPECTROSCOPY;
PROBABILITY DENSITY FUNCTION;
PYRIDINE;
SULFUR COMPOUNDS;
VIBRATIONAL SPECTRA;
BASIS SETS;
COORDINATE ANALYSIS;
DENSITY FUNCTIONAL METHOD;
DENSITY FUNCTIONAL THEORY CALCULATIONS;
DENSITY FUNCTIONAL THEORY METHODS;
FORCE FIELDS;
FORMYL PYRIDINE;
INFRARED SPECTRA;
INTERNAL ROTATIONS;
MOLECULAR CONFORMATIONS;
NORMAL MODES;
OPTIMIZED GEOMETRIES;
PLANAR STRUCTURES;
ROTATIONAL BARRIERS;
TORSIONAL POTENTIALS;
VIBRATIONAL ASSIGNMENTS;
VIBRATIONAL WAVENUMBERS;
DENSITY FUNCTIONAL THEORY;
2 FORMYL PYRIDINE;
2-FORMYL PYRIDINE;
3 FORMYL PYRIDINE;
3-FORMYL PYRIDINE;
4 FORMYL PYRIDINE;
4-FORMYL PYRIDINE;
PYRIDINE DERIVATIVE;
ARTICLE;
BIOLOGICAL MODEL;
CHEMICAL STRUCTURE;
CHEMISTRY;
COMPUTER SIMULATION;
CONFORMATION;
QUANTUM THEORY;
ROTATION;
SPECTROSCOPY;
VIBRATION;
COMPUTER SIMULATION;
MODELS, BIOLOGICAL;
MODELS, MOLECULAR;
MOLECULAR CONFORMATION;
PYRIDINES;
QUANTUM THEORY;
ROTATION;
SPECTRUM ANALYSIS;
VIBRATION;
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EID: 56149102361
PISSN: 13861425
EISSN: None
Source Type: Journal
DOI: 10.1016/j.saa.2008.07.009 Document Type: Article |
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Times cited : (16)
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References (20)
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