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Journal of Molecular Structure: THEOCHEM

Volumn 638, Issue 1-3, 2003, Pages 69-78

Post Hartree-Fock and density functional theory studies on tautomerism of 6-thioxanthine in gas phase and in solution

(2) Senthilkumar, L a,b Kolandaivel, P a

a BHARATHIAR UNIVERSITY (India)

b PSG COLLEGE OF TECHNOLOGY (India)

Author keywords

6 Thioxanthine; 13C NMR chemical shift; Chemical hardness; Fukui function

Indexed keywords

6 THIOXANTHINE; CARBON; NITROGEN;

AB INITIO CALCULATION; ANALYTIC METHOD; AQUEOUS SOLUTION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON POPULATION ANALYSIS; ENERGY; FUKUI FUNCTION METHOD; GAS; HARDNESS; ISOMER; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR STABILITY; MOLECULE; POLARIZABLE CONTINUUM MODEL; POSITRON; PREDICTION; SURFACE CHARGE; TAUTOMERIC SHIFT; THEORY;

EID: 0348014854 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(03)00546-3 Document Type: Article

Times cited : (14)

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