Comparison of Hartree Factor and Density Function Theory in Calculating Coating Constants and NMR Parameters of Chromate and Molecular Complexes with Alanine and Glycine
Journal Title: International Journal of new Chemistry - Year 2017, Vol 4, Issue 1
Abstract
Chromium and molybdenum are intermediate elements of a periodic table group, both of which are both low but essential in nutrition because they play a key role in the metabolism of the chemical activity of the body. Anion analysis of these compounds in order to compare the properties of the elements of the periodic table in one The group is from the periodic table. In this paper, the quantum chemistry calculations related to the structural parameter of the two anions and the resulting complexes with glycine and alanine have been performed. The calculations have been done by HF and DFT methods and in the base series 6-31G *. NMR parameters and fixed tensors of coating and their changes have been considered. In this regard, the differences in the method in the accuracy of measurements have been considered.
Authors and Affiliations
Vinod Nguyen
Keywords
Related Articles
- EP ID EP46181
- DOI -
- Views 311
- Downloads 0
Computational Study of the Mass, volume and Surface Effects on the Energetic Properties of RDX derivatives with Different Fullerenes (C20, C24 and C60)
In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials w...
Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method
In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first...
The effect of Glutamine on conductivity and energetic properties in Graphene: A DFT studies
Using the Computational methods, the interaction effect of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interact...
Investigating the Energy Efficiency of TEX High Energy Derivatives with Different Carbon Fuller Nano Structures under Different Temperature Conditions by DFT Method
In this study, high energy energy derivatives of TEX with different carbon-containing fullerenes at different temperature conditions were studied using density functional theory. For this purpose, the materials were firs...
Quantum chemical study of Interaction of PLGA polymeric nanoparticles as drug delivery with anti-cancer agents of thiazoline
Thiazoles derivatives are consisted in chemical compounds such as antimicrobial and anticancer medicine. Since polylactic-co-glycolic acid (PLGA) polymeric nanoparticles has been conversed about nanomedicine applications...