A study on tautomerism of dihydroxypyrimidines

Yıl 2005, Cilt: 1 Sayı: 4, 55 - 70, 01.02.2005

Alaattin Güven

Öz

Anahtar Kelimeler

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A study on tautomerism of dihydroxypyrimidines

Öz

dihidroksipirimidin ve 4,5-dihidroksipirimidine ait tatomerik dengeler yarı-ampirik AM1, PM3, PM5 veyüksek seviyede B3LYP/6-31G(d) ve B3LYP/6-311++G(d,p) yöntemleri kullanarak incelenmifltir.Hesaplamalardan elde edilen sonuçlar mevcut deneysel veriler ile oldukça iyi uyum göstermifltir

Anahtar Kelimeler

pirimidin, tatomerik denge, konformasyon, AM1, PM3, PM5, B3LYP, IEFPCM, COSMO

Kaynakça

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