Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
1 - Not-mentioned
2 - Not-mentioned
کلید واژه: Dopamine, Hartree-Fock, Thermodynamic Parameters,
چکیده مقاله :
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
