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

نویسندگان

d.m boghaei

a. bagheri

چکیده

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:
journal of physical & theoretical chemistry

ISSN

دوره 2

شماره 3 2005

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