Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine

Subject Areas : Journal of Physical & Theoretical Chemistry

1 - Not-mentioned
2 - Not-mentioned

Received: 2015-05-09 Accepted : 2015-05-09 Published : 2005-11-01

Keywords: Dopamine, Hartree-Fock, Thermodynamic Parameters,

Abstract :

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of entropyduring rotation around of two atom is from 119.252 to 133.016 cal/mol.K and in the case of anotherbond is from 111.439 to 123.55 cal/mol.K . Vibrational frequencies and isotropic shifts are interpreted

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

Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine