| dc.contributor.author | Boghaei, D.M | en_US |
| dc.contributor.author | Bagheri, A. | en_US |
| dc.date.accessioned | 1399-07-09T01:40:07Z | fa_IR |
| dc.date.accessioned | 2020-09-30T01:40:07Z | |
| dc.date.available | 1399-07-09T01:40:07Z | fa_IR |
| dc.date.available | 2020-09-30T01:40:07Z | |
| dc.date.issued | 2005-11-01 | en_US |
| dc.date.issued | 1384-08-10 | fa_IR |
| dc.date.submitted | 2015-05-09 | en_US |
| dc.date.submitted | 1394-02-19 | fa_IR |
| dc.identifier.citation | Boghaei, D.M, Bagheri, A.. (2005). Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine. Journal of Physical & Theoretical Chemistry, 2(3), 17-21. | en_US |
| dc.identifier.uri | http://jptc.srbiau.ac.ir/article_6794.html | |
| dc.identifier.uri | https://iranjournals.nlai.ir/handle/123456789/203780 | |
| dc.description.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 | en_US |
| dc.format.extent | 78 | |
| dc.format.mimetype | application/pdf | |
| dc.language | English | |
| dc.language.iso | en_US | |
| dc.publisher | Tehran, Islamic Azad University of Iran, Science and Research Branch | en_US |
| dc.relation.ispartof | Journal of Physical & Theoretical Chemistry | en_US |
| dc.subject | Dopamine | en_US |
| dc.subject | Hartree-Fock | en_US |
| dc.subject | Thermodynamic Parameters | en_US |
| dc.title | Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine | en_US |
| dc.type | Text | en_US |
| dc.type | Research Paper | en_US |
| dc.contributor.department | Not-mentioned | en_US |
| dc.contributor.department | Not-mentioned | en_US |
| dc.citation.volume | 2 | |
| dc.citation.issue | 3 | |
| dc.citation.spage | 17 | |
| dc.citation.epage | 21 | |
