Konu "Quantum Chemical Studies" için Fizik Bölümü listeleme
Toplam kayıt 5, listelenen: 1-5
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Quantum chemical studies on some 1,2,4-triarylsubstituted imidazoles
(Elsevier Science BV, 2002)The geometries, proton affinities and thermodynamic properties of some 1,2,4-triarylsubstituted imidazole derivatives were calculated with full geometry optimization using AM1 and PM3 methods in aqueous phase. A possible ... -
A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and hydroquinone cocrystal
(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
(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
(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 ... -
Theoretical studies on the structure of [(1-aza-2-benzimidazol-2-ylprop-1-enyl)amino]aminomethane-1-thione
(Arkat Usa Inc, 2007)The tautomerisation and acid-base properties of [(1-aza-2-benzimidazol-2-ylprop-1-enyl) amino]aminomethane-1-thione were studied both in the gas and aqueous phase to elucidate the structure of this compound. The computed ...