Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-Dihydroxy-2,3- dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone

Journal of Molecular Structure

Volumn 733, Issue 1-3, 2005, Pages 53-61

  Gonçalves, Norberto Sanches ^a   Cristiano, Rodrigo ^a   Pizzolatti, Moacir Geraldo ^a   Miranda, Fabio Da Silva ^a  

^a FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

Author keywords

B3 LYP; Hartree Fock; NMR spectroscopy; Vibrational spectroscopy; Xanthones

Indexed keywords

CHEMICAL SHIFTS; HYDROXYL PROTONS; PLANAR STRUCTURES; VIBRATIONAL ANALYSIS;

FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN BONDS; MOLECULAR VIBRATIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; PROTONS; RAMAN SPECTROSCOPY;

ORGANIC COMPOUNDS;

1 HYDROXY 5 METHOXY 2,3 METHYLENEDIOXYXANTHONE; 1,5 DIHYDROXY 2,3 DIMETHOXYXANTHONE; ANTINEOPLASTIC AGENT; CARBONYL DERIVATIVE; HYDROXYL GROUP; UNCLASSIFIED DRUG; XANTHONE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; DRUG STRUCTURE; HYDROGEN BOND; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; STRUCTURE ANALYSIS; THEORETICAL STUDY; VIBRATION;

EID: 8144227509     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.07.038     Document Type: Article

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