Trong bài báo này, chúng tôi giới thiệu khái niệm ánh xạ I-đơn điệu mới và thiết lập định lí k-điểm trùng từ kết quả của Paknazar các cộng sự không cần điều kiện giao hoán xạ. Chúng đưa ra ví dụ cho trường hợp mà áp dụng được.

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

Density functional theoretical calculations have been utilized to investigate the interaction of the amino acid arginine with the (100) surface of anatase and the reproduction of experimentally measured (49)Ti NMR chemical shifts of anatase. Significant binding of arginine through electrostatic interaction and hydrogen bonds of the arginine guanidinium protons to the TiO(2) surface oxygen atoms...

Two new dinuclear fluoro peroxovanadium(v) complexes, Cs3[V2O2(O2)4F] x H2O (1) and Cs3[V2O2(O2)3F3] x 2HF x H2O (2), were prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and X-ray crystallography. While the anion in possesses an asymmetric structure with a micro-eta1:eta2 bridging peroxo group, the [V2O2(O2)3F3]3- ion in exhibits a symmetrical structure with...

Ž . ABSTRACT: Density Functional Theory DFT calculations at the B3LYPr631G level have been performed on four bowl-shaped polyaromatic Ž . Ž . Ž . hydrocarbons of C H molecular formula 1]4 showing C 1 , C 2 and 4 , 30 12 3 2 v Ž . and C 3 symmetries. The geometrical and electronic properties of the 2 h compounds studied have been analyzed to explain their relative stability. NMR chemical shifts ...

Recent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid functionals are found to reproduce experimental values well. This method is used to calculate the variation of the cobalt NMR shielding tensor of sqaure pyramidal nitrosyl complexes with respect to the CoNO geometry and to differing basal ligands. The isotropic shielding is shown to have a large n...

The structural parameters and energies of the protonated compounds c/o5o-[B6H5HtacF]and c/o5o-[B6H5HtacCH3]_ are calculated by MP2/6-31G* optimization, as have the ’H, "B , 13C and i9F NMR shifts using a tzp basis set and the RHF/GIAO method. The results for the octahedral molecule anions confirm the preferred localization of the additional proton in [B6H5HtacX]~ in case of X = CH3 at the upper...

The Raman and absorption spectra of tetraphenylporphyrin (TPP) were calculated and compared to experiment. The computation was based on the harmonic molecular force field and electric tensors obtained ab initio at the BPW91/6-31G* level. Good agreement was found between experimental and calculated frequencies and intensities. In order to estimate whether induced optical activity in chiral compl...

Ring formation in phosphate systems is expected to influence both the magnitude and orientation of the phosphorus (P) nuclear magnetic resonance (NMR) chemical shielding anisotropy (CSA) tensor. Ab initio calculations of the P CSA tensor in both cyclic and acyclic phosphate clusters were performed as a function of the number of phosphate tetrahedral in the system. The calculation of the P CSA t...

Hydrazide-Hydrazone compounds are key species for a range of bioactivities. The first complete density functional theoretical study of Phenoxyacetohydrazide (PAH) is reported. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-311++G** basis set...