Tautomerism in Flindersine - A DFT Treatment
نویسندگان
چکیده
منابع مشابه
Tautomerism in 11-Hydroxyaklavinone: A DFT Study
The antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy derivative have many -OH groups, and two keto groups which may take place in certain tautomeric ...
متن کاملDFT studies on tautomerism of C5-substituted 1,2,3-triazoles
DFT (B3PW91/6-311þþG**), ab initio (HF/6-311þþG**), and single point CCSD(T)/6-311þþG**//B3PW91/6311þþG** calculations were performed to investigate the stability and tautomerism of the C5-substituted 1,2,3-triazoles. Three different tautomers are possible for the substituted 1,2,3-triazoles: N1–H, N2–H, and N3–H. For all the substituents applied, the most stable is the N2–H tautomer. Out of th...
متن کاملInvestigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: a DFT study.
Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D) in the gas phase and in solution and in a micro hydrated environment with 1-3 water molecules was performed by calculations at the DFT-B3LYP/6-311++G(d,p) level of theory. The solvent effect is taken into account via the self-consistent reaction field (SCRF) method. The geometries of four poss...
متن کاملAb initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
متن کاملDFT Study of Kinetic and Thermodynamic Parameters of Tautomerism in 4−acyl Pyrazolone
In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Earthline Journal of Chemical Sciences
سال: 2020
ISSN: 2581-9003
DOI: 10.34198/ejcs.4220.89104