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

نویسندگان

  • A. Bagheri Not-mentioned
  • D.M Boghaei Not-mentioned
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

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ab initio study , investigation of nmr shieldingtensors and vibrational frequency of 5-s-cysteinyldopamine

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عنوان ژورنال

دوره 2  شماره 3

صفحات  17- 21

تاریخ انتشار 2005-11-01

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