Tautomerism, normal coordinate analysis, vibrational assignments, calculated IR, Raman and NMR spectra of adenine

Journal of Molecular Structure

Volumn 938, Issue 1-3, 2009, Pages 263-276

  Mohamed, Tarek A ^a   Shabaan, Ibrahim A ^a   Zoghaib, Wajdi M ^b   Husband, John ^b   Farag, Rabei S ^a   Alajhaz, Abd El Nasser M A ^a  

^a Assiut Branch   (Egypt)

^b SULTAN QABOOS UNIVERSITY   (Oman)

Author keywords

Adenine; DFT calculations; NMR spectra; Normal coordinate analysis; Tautomerism; Vibrational assignments

Indexed keywords

AMINO TAUTOMER; BASIS SETS; COMPUTATIONAL RESULTS; DFT AND MP2 CALCULATIONS; DFT CALCULATION; FORCE CONSTANTS; H NMR SPECTRA; IMAGINARY FREQUENCY; IMINO TAUTOMERS; INFRARED AND RAMAN SPECTRA; INTRAMOLECULAR HYDROGEN BONDING; IR , RAMAN AND NMR SPECTRA; MASS SPECTRA; MASS SPECTRAL; MOLECULAR HYDROGEN; NMR SPECTRUM; NORMAL COORDINATE ANALYSIS; PLANAR CONFORMERS; PLANARITY; POTENTIAL ENERGY DISTRIBUTION; POTENTIAL SURFACES; QUANTUM CHEMICAL CALCULATIONS; SOLID PHASIS; STABLE STRUCTURES; TEMPERATURE DEPENDENT; TRANSITION STATE; VIBRATIONAL ASSIGNMENT;

AMINATION; AMINES; AROMATIC HYDROCARBONS; HYDROGEN BONDS; MASS SPECTROMETRY; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY; SULFUR COMPOUNDS;

INFRARED SPECTROSCOPY;

EID: 70449628764     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.09.040     Document Type: Article

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