Đang chuẩn bị liên kết để tải về tài liệu:
DFT study of tautomerism in aklavinone

Đang chuẩn bị nút TẢI XUỐNG, xin hãy chờ

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). |

TÀI LIỆU LIÊN QUAN

A DFT computational study on the [3+2] cycloaddition between parent thionitrone and nitroethene

Electronic and magnetic properties of the [Ni(salophen)]: An experimental and DFT study

A theoretical investigation of the flurbiprofen methyl ester isomerization as the main step in the photopreparation of anti-inflammatory medicine (S)-flurbiprofen: A DFT study

A conceptual DFT study of the molecular properties of glycating carbonyl compounds

Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study

Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite

Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon

A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives

DFT study on adsorption of acetone and toluene on silicene

DFT study of tautomerism in aklavinone