Theoretical Study of Cr042- and Mo042- Interaction with Glysine via Comparing NMR, NBO and other chemical factors

Subject Areas : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ (Not-mentioned)
Roya Ahmadi ² (Not-mentioned)
K. Zare ³ (Not-mentioned)
Elahe Rejaian ⁴ (Not-mentioned)

Received: 2015-05-03 Accepted : 2015-05-03 Published : 2006-04-01

Keywords:

Abstract :

In this paper geometry optimization of two ionic complexes such as Cr042-Gly+1, and Mo042- Gly+I have been carried out at the HF and B3LYP levels oftheory with 6-31G* basis set in the gas phase. Moreover, chemical shift andnatural bond of orbital (NBO) of these compounds have been obtainedusing NMR and NBO methods. Finally, the obtained theoretical results werecompared with each other.

References:

Sepration and determination trace amount of cadmium ions in real and water samples by cloud point extraction - flame atomic absorption spectrophotometry after preconcentration with non-ionic surfactant Triton-X114
Print Date : 2018-01-01
QSAR study of camptothecin derivatives as anticancer drugs using genetic algorithm and multiple linear regression analysis
Print Date : 2023-03-01
Electroanalysis of Trace Amount Hg2+ Ion in Water Samples Using Sensor Co3O4-CeO2-ZnO/CPE and Square Wave Anodic Stripping Voltammetry (SWASV) Method
Print Date : 2022-02-01
Ultrasonic Assisted Removal of humic acids (HAs) from aqueous solutions on Uultrasonically polysulfone/ X% Fe2O3 mixed matrix membrane, An Experimental Design Methodology
Print Date : 2022-10-01
Investigation of Silicon Nanowires Roles in Solar Cells
Print Date : 2022-10-01
Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
Print Date : 2016-11-01

Share To

Article Url

Theoretical Study of Cr042- and Mo042- Interaction with Glysine via Comparing NMR, NBO and other chemical factors