Quantum chemical studies on protonation of some substituted thiazole derivatives

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 1, 2007, Pages 154-165

  Guray T ^a   Acikkalp E ^a   Ogretir C ^a   Yarligan, S ^a  

^a ESKISEHIR OSMANGAZI UNIVERSITY   (Turkey)

Author keywords

Acidity; Basicity; Electronic charge; Nucleophilicity; Proton affinity; Protonation; Substituent constants; Thiazole

Indexed keywords

ALKALINITY; DERIVATIVES; NUCLEOPHILES; PROTONATION; REGRESSION ANALYSIS;

ACIDITY CONSTANTS; ELECTRONIC CHARGE; PROTON AFFINITY; SEMI-EMPIRICAL METHODS; THIAZOLE DERIVATIVES;

QUANTUM CHEMISTRY;

THIAZOLE DERIVATIVE;

AB INITIO CALCULATION; ACIDITY; ARTICLE; DENSITY FUNCTIONAL THEORY; PHYSICAL PARAMETERS; PKA; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; THERMODYNAMICS;

HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; THERMODYNAMICS; THIAZOLES;

EID: 34250793944     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.11.001     Document Type: Article

References (10)

1. Speranza M. Advances in Heterocyclic Chemistry 40 (1986), Academic Press 53 pp
2. Yarli{dotless}gan S., Ogretir C., Csizmadia I.G., Aci{dotless}kkalp E., Berber H., and Arslan T. J. Mol. Struct. (THEOCHEM) 715 (2005) 199-203
3. Pozharzskii A.F., Soldatenkov A.T., and Katritzky A.R. Heterocycles in Life and Society (1997), Wiley, Chichester
4. Frisch M.J., Trucks G.W., Schelegel H.B., Scuseria G.E., Cheeseman J.R., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci M., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Baboul A.G., Lui G., Liashenko A., Piskorz P., Komaromi I., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T.A., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Cioslowski J., Stefanov B.B., Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomperts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzales C., and Pople J.A. Gaussian 98 Revision A. 7 (1998), Gaussian Inc., Pittsburgh, PA
5. Lim C., Bashford D., and Karplus M. J. Phys. Chem. 95 (1991) 5610-5620
6. Dewar M.J.S., et al. J. Am. Chem. Soc. 107 (1985) 3902-3909
7. J.J.P. Stewart, MOPAC 7.0 QCPE, University of Indiana, Bloomington, IN, USA, 1997.
8. COSMO. Klamt A., and Schüümann G. J. Chem. Soc. Perkin Trans. 2 (1993) 799-805
9. CS ChemOffice Pro for Microsoft Windows, Cambridge Scientific Computing Inc., 875 Massachusetts Avenue, Suite 61, Cambridge MA, 02139, USA.
10. Katritzky A.R., Ögretir C., Tarhan H.O., Dou H.M., and Metzger J.V. J. Chem. Soc., Perkin Trans. II (1975) 1614-1619