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

Abstract

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