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International Journal of Quantum Chemistry

Volumn 87, Issue 6, 2002, Pages 378-388

Equilibrium geometry and gas-phase proton affinity of 2-thiouracil derivatives

(4) Moustafa, H a El Taher, S a Shibl, M F a Hilal, Rifaat a

a CAIRO UNIVERSITY (Egypt)

Author keywords

Ab initio calculations; Deprotonation enthalpy; Proton affinity; Substituent effect; Thiouracils

Indexed keywords

ACIDITY; ALKALINITY; BINDING ENERGY; DERIVATIVES; ELECTRONIC STRUCTURE; ENTHALPY; GROUND STATE; MOLECULAR STRUCTURE; OPTIMIZATION; PHASE EQUILIBRIA; POTENTIAL ENERGY; PROTONS;

AB INITIO CALCULATIONS; DEPROTONATION ENTHALPY; EQUILIBRIUM GEOMETRY; GAS PHASE PROTON AFFINITY; SUBSTITUENT EFFECT; THIOURACIL DERIVATIVES;

AROMATIC COMPOUNDS;

EID: 0037023834 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.10122 Document Type: Article

Times cited : (11)

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