Yazar "Öğretir, C" için listeleme
-
An ab initio study on protonation of some substituted thiazole derivatives
Yarlıgan, S; Öğretir, C; Csizmadia, IG; Acikkalp, E; Berber, Halil; Arslan, T (Elsevier Science BV, 2005)The preferred tautomeric forms of some 2-oxothiazole derivatives were predicted using acidity constants calculated by experimental and ab initio methods. Thiazole derivatives were subject to geometry optimization at two ... -
Investigation of acid-base behaviour of some 2-pyridylbenzimidazoles using semi-empirical methods
Kaniskan, Nevin; Öğretir, C (Elsevier Science BV, 2002)Acid-base behaviour of some 2-(n'-pyridyl) benzimidazoles (n' = 2,3,4) have been studied in order to search the protonation site and to predict pK(a) values of these molecules both in gas and aqueous phases using semi-empirical ... -
Investigation of the structure and properties of the potentially tautomeric 5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazines in the gas and aqueous phases using the AM1 and PM3/COSMO solvation method
Güven, A; Öğretir, C (Elsevier Science BV, 1998)The potentially tautomeric 5.7-dimethyl-6H-pyrrolo[3,4-d]pyidazines 2H and 6H, and their fixed tautomeric forms were studied in order to predict the most stable form by the restricted Hartree-Foch approach using semiempirical ... -
Investigation of the structure and the properties of the potentially tautomeric 1,2-dihydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1-ones in the gas and aqueous phases using semiempirical methods
Güven, A; Öğretir, C (Elsevier Science BV, 1998)Potentially tautomeric 1,2-dihydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1-ones and their fixed tautomeric forms have been studied, in order to predict their tautomeric equilibrium constants and pK(a) values, using ... -
Investigation of the structure of and the properties of the potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1,4-diones in the gaseous and aqueous phases using the AM1 semi-empirical method
Güven, A; Öğretir, C (Elsevier Science BV, 1998)Potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1,4-diones and their fixed tautomeric forms have been studied in order to predict their tautomeric equilibrium constants and pK(a) values ... -
A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and hydroquinone cocrystal
Yenikaya, Cengiz; Öğretir, C; Berber, Halil (Elsevier Science BV, 2005)The cocrystal of 1,2-Bis(diphenylphosphinoyl)ethane (DPPEO) with hydroquinone (HQ) (1: 1) were studied theoretically with MINDO/3, MNDO, PM3 and AM I semi-empirical methods to elucidate its structure. The bond lengths and ... -
A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal
Yenikaya, Cengiz; Öğretir, C; Berber, Halil (Elsevier Science BV, 2004)The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1: 1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from ... -
A quantum chemical study on structures of (+)-(R)-2,2-bis(diphenylphosphinoyl)-1,1 '-binaphthyl and its hydroquinone complex
Yenikaya, Cengiz; Öğretir, C; Berber, Halil (Elsevier Science BV, 2005)The (+)-(R)-2,2-bis(diphenylphosphinoyl)-1,1'-binaphthyl ((+)-(R)-BINAPO) and its cocrystal with hydroquinone (HQ) (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate their ...
