Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

CHAPTER 8 - Theoretical Calculations of Acid Dissociation Constants: A Review Article

Acid dissociation constants, or pKa values, are essential for understanding many fundamental reactions in chemistry. These values reveal the deprotonation state of a molecule in a particular solvent. There is great interest in using theoretical methods to calculate the pKa values for many different types of molecules. These include molecules that have not been synthesized, those for which exper...

متن کامل

Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...

متن کامل

synthesis and dissociation constants of calix(6)arene hydroxamic acids

calix(6)arene hydroxamic acids (iii) are synthesised for the first time by reactingcalix(6)arene acid chloride(ii) with substituted hydroxylamines at low temperature in the presence ofsodium bicarbonate. the p-carboxycalix(6)arene(i) is obtained by an acid catalysed condensationreaction of p-hydroxybenzoic acid and formaldehyde. these calixarenes are characterised by meltingpoint, uv, ir, 1h nm...

متن کامل

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.

Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by ...

متن کامل

N-confused porphyrin tautomers: lessons from density functional theory.

Using first-principle calculations, we characterize the properties of N-confused porphyrins (NCP), with a focus on the differences between the 2H and 3H tautomers. We find that NCP-3H is almost as strongly aromatic as porphyrin, and about twice as aromatic, i.e., remarkably more stable, than NCP-2H, due to the less efficient π-conjugation in the latter form. The deprotonation of the NH-group at...

متن کامل

ذخیره 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: Bulletin of the Korean Chemical Society

سال: 2010

ISSN: 0253-2964

DOI: 10.5012/bkcs.2010.31.10.3013