Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I-2, IBr and ICl
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T16:45:54Z | |
| dc.date.available | 2015-11-24T16:45:54Z | |
| dc.identifier.issn | 0166-1280 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9000 | |
| dc.rights | Default Licence | - |
| dc.subject | quantum mechanical calculations | en |
| dc.subject | donor-acceptor systems | en |
| dc.subject | thioamide group | en |
| dc.subject | dihalogen complexes | en |
| dc.subject | antithyroid drugs | en |
| dc.subject | adducts | en |
| dc.subject | halogen | en |
| dc.subject | energies | en |
| dc.subject | systems | en |
| dc.subject | se | en |
| dc.title | Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I-2, IBr and ICl | en |
| heal.abstract | The structural, frequency and energy characteristics and the nature of bonding of the molecular complexes between N-methyl imidazoline-2-thione (methimazole) and the related saturated analog, N-methyl imidazolidine-2-thione and the dihalogens IY (Y = Cl, Br, I) are investigated using quantum mechanical computational techniques. Two types of stereoisomeric energy minima have been studied for each parent thioamide system. Both present a collinear S-I-Y geometry and are distinguished by the geometry of the dihalogen IY molecular axis located at either a planar or a perpendicular arrangement with respect to the imidazolethione, NCS, plane. The planar conformations have been found to be more stable than the perpendicular ones, since they allow a more favourable geometry for an additional interaction between the iodine atom and the amidic H. The results reveal interesting correlations of various structural and frequency features like the C-S and S-I bonding distances and the N-H stretching frequency shifts with the enthalpy of complexation, the electron donor acceptor capacity of the dihalogen and the electronegativity of the Y atom and the strength of the interaction between the amidic hydrogen and the inner I. (c) 2007 Elsevier B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | DOI 10.1016/j.theochem.2007.11.012 | - |
| heal.identifier.secondary | <Go to ISI>://000253785000022 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0166128007007087/1-s2.0-S0166128007007087-main.pdf?_tid=29d1d0c15b1bc4ffb7213fb1e88c4c5e&acdnat=1333035150_fcc21baac25e50aa49321010cc55ccb8 | - |
| heal.journalName | Journal of Molecular Structure-Theochem | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2008 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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