DFT investigation of sites of protonation of antitumor of 2-(4-aminophenyl)benzazoles in the gas phase and in solution

International Journal of Quantum Chemistry

Volumn 103, Issue 4, 2005, Pages 449-459

  Hilal, Rifaat ^a   Elroby, Shabaan A K ^b  

^a CAIRO UNIVERSITY   (Egypt)

^b BENI SUEF UNIVERSITY   (Egypt)

Author keywords

Antitumor of 2 (4 aminophenyl)benzazoles; DFT B3LYP 6 311++G**; PCM; Proton affinity; SCRF

Indexed keywords

HYDROGEN BONDS; ONCOLOGY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS; RESONANCE;

ANTITUMOR OF 2-(4-AMINOPHENYL)BENZAZOLES; POTENTIAL ENERGY SURFACE (PES); PROTON AFFINITY; PROTONATION; SCRF;

DRUG PRODUCTS;

EID: 84962449947     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20500     Document Type: Article

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