Investigation of the properties of some furylpyridine and thienylpyridine derivatives in the gas and aqueous phases using semiempirical methods

Journal of Molecular Structure: THEOCHEM

Volumn 507, Issue 1-3, 2000, Pages 39-51

  Civcir, P Ü ^a   Ogretir C ^b  

^a ANKARA UNIVERSITY   (Turkey)

^b ESKISEHIR OSMANGAZI UNIVERSITY   (Turkey)

Author keywords

Acidity; Basicity; Dipole moments; Furylpyridines; Heats of formation; Proton affinity; Semiempirical calculations; Thermodynamics; Thienylpyridines

Indexed keywords

CATION; FURAN DERIVATIVE; METHYL GROUP; THIENO[2,3 B]PYRIDINE DERIVATIVE;

ACIDITY; ALKALINITY; AQUEOUS SOLUTION; ARTICLE; DIPOLE; ENTROPY; GAS; GEOMETRY; PHYSICAL CHEMISTRY; PKA; QUANTUM CHEMISTRY; THERMODYNAMICS;

EID: 0342656614     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00355-3     Document Type: Article

References (13)

1. Güven A., Öǧretir C. J. Mol. Struct. (Theochem). 427:1998;65-77.
2. Güven A., Öǧretir C. J. Mol. Struct. (Theochem). 430:1998;85-95.
3. Karelson M.M., Katritzky A.R., Szafran M., Zerner M.C. J. Chem. Soc., Perkin Trans. 2:1990;195-201.
4. Karelson M.M., Katritzky A.R., Szafran M., Zerner M.C. J. Org. Chem. 54:1989;6030-6034.
5. Katritzky A.R., Karelson M.M., Harris P.A. Heterocycles. 1991;329-369.
6. Bruneau P., Taylor P.J., Wilkinson A.J. J. Chem. Soc., Perkin Trans. 2:1996;2263.
7. El Hammadi A., Mouhtadi M.El., Notario R., Werner A. J. Chem. Soc., Perkin Trans. 2:1993;861.
8. Jones R.A., Civcir P.Ü. Tetrahedron. 53:(34):1997;11 529-11 540.
9. Stewart J.J.P. J. Comput. Chem. 10:1989;209.
10. Dewar M.J.S., Zoebisch E.G., Healy E.F., Stewart J.J.P. J. Am. Chem. Soc. 107:1985;366.
11. Dewar M.J.S., Thiel W. J. Am. Chem. Soc. 99:1977;4899.
12. J.J.P. Stewart, MOPAC 7.0, Quantum chemistry program exchange, University of Indiana, Bloomington, IN, USA.
13. CS ChemOffice, Cambridge Scientific Computing Inc., Suite 61, 875 Massachusetts Avenue, Cambridge, MA 02139, USA.