DFT study of tautomerism in aklavinone

Burhan Lemi TÜRKER

Makale detayları

DFT study of tautomerism in aklavinone

Yazarlar:

Burhan Lemi TÜRKER

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2013 Vol.37 Issue 4, pp.547-557

Belge Tipi:

Makale

Yayın Tarihi:

3/2013

Belge Dili:

Türkçe

Document ID (Org No.):

2000727377

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

Aklavinone has an anthraquinone-based chromophore and its   backbone highly resembles the kernel of some anthracycline antibiotics that   possess anticancer activity, e.g., daunomycin. Since aklavinone's structure   possesses many --OH groups and 2 keto groups, it is quite probable that   certain tautomeric equilibria may occur. Presently, aklavinone prototropic   tautomers possessing embedded anthraquinone moiety have been investigated   quantum chemically by using density functional theory at the levels of   RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p). Additionally, IR spectra of the   tautomers were calculated. Moreover, the phenolate ions obtained from the   most stable tautomer in water were considered, and the protonation of this   tautomer at various possible sites was investigated quantum chemically.

 

Aklavinone has an anthraquinone-based chromophore and its   backbone highly resembles the kernel of some anthracycline antibiotics that   possess anticancer activity, e.g., daunomycin. Since aklavinone's structure   possesses many --OH groups and 2 keto groups, it is quite probable that   certain tautomeric equilibria may occur. Presently, aklavinone prototropic   tautomers possessing embedded anthraquinone moiety have been investigated   quantum chemically by using density functional theory at the levels of   RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p). Additionally, IR spectra of the   tautomers were calculated. Moreover, the phenolate ions obtained from the   most stable tautomer in water were considered, and the protonation of this   tautomer at various possible sites was investigated quantum chemically.

Makale detayları

DFT study of tautomerism in aklavinone

Yazarlar: Burhan Lemi TÜRKER

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2013 Vol.37 Issue 4, pp.547-557

Belge Tipi: Makale

Yayın Tarihi: 3/2013

Belge Dili: Türkçe

Document ID (Org No.): 2000727377

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Burhan Lemi TÜRKER

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2013 Vol.37 Issue 4, pp.547-557

Belge Tipi:

Makale

Yayın Tarihi:

3/2013

Belge Dili:

Türkçe

Document ID (Org No.):

2000727377

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527