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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Aslanidis, P. | en |
| dc.contributor.author | Cox, P. J. | en |
| dc.contributor.author | Kaltzoglou, A. | en |
| dc.contributor.author | Tsipis, A. C. | en |
| dc.date.accessioned | 2015-11-24T16:48:04Z | - |
| dc.date.available | 2015-11-24T16:48:04Z | - |
| dc.identifier.issn | 1434-1948 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9277 | - |
| dc.rights | Default Licence | - |
| dc.subject | copper | en |
| dc.subject | density functional calculations | en |
| dc.subject | phospliane ligands | en |
| dc.subject | s ligands | en |
| dc.subject | density-functional thermochemistry | en |
| dc.subject | heterocyclic thione ligands | en |
| dc.subject | tri-ortho-tolylphosphine | en |
| dc.subject | halide-complexes | en |
| dc.subject | cu(i) complexes | en |
| dc.subject | metal | en |
| dc.subject | photolysis | en |
| dc.subject | series | en |
| dc.subject | triphenylphosphine | en |
| dc.subject | optimization | en |
| dc.title | An experimental and theoretical (DFT) investigation of the coordination mode of 2,4-dithiouracil (2,4-dtucH(2)) in copper(I) complexes with 1,2-bis(diphenylphosphanyl)benzene (dppbz): The crystal structures of [Cu(mu-Br)(dppbz)](2) and [CuBr(dppbz)(2,4-dtucH(2))] | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | DOI 10.1002/ejic.200500726 | - |
| heal.identifier.secondary | <Go to ISI>://000235349100008 | - |
| heal.identifier.secondary | http://onlinelibrary.wiley.com/store/10.1002/ejic.200500726/asset/334_ftp.pdf?v=1&t=h0f8xyux&s=ef6db61a1083d7dd4a3d49b20cecab5272950160 | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2006 | - |
| heal.abstract | Novel copper(I) mixed-ligand complexes containing 1,2-bis (diphenylphosphanyl) benzene (dppbz) and 2,4-dithiouracil (2,4-dtucH(2)) ligands have been synthesised by addition of the thione ligand to the dinuclear [Cu(mu-X)(dppbz)](2) intermediate in acetonitrile/methanol or acetone solution. The molecular structures of both the precursor [Cu(mu-Br)(dppbz)]2 and the [CuBr(dppbz)(2,4-dtucH(2))] complexes were established by single-crystal X-ray diffraction. Interestingly, the structure of the thione-free dimer involves two diphosphanechelated Cu-I centres bridged by two bromide ligands, thus forming a non-planar Cu2Br2 core. The structure of [CuBr(dppbz)(2,4-dtucH(2))] corresponds to a four-coordinate Cu-I centre in a tetrahedral coordination environment with the heterocyclic dithione ligand being coordinated to the metal centre in a unidentate fashion through its exocyclic sulfur donor atom. The structural, bonding and electronic properties of the model complexes [Cu(mu-X)(dppbz)](2) and [CuX(dppbz)(2,4-dtucH(2))] (X = Cl, Br, or I) are adequately described by DFT/B3LYP computational techniques. All model dinuclear [Cu(mu-X)(dppbz)](2) complexes exhibit pi-type MOs delocalised over the entire four-membered Cu(mu-X)(2)Cu ring, thereby accounting for the near equivalency of the CuX bonds. Moreover, the [Cu(mu-X)(dppbz)](2) dimers possess a sigma-type MO corresponding to weak Cu center dot center dot Cu bonding interactions, which further stabilize the Cu(mu-X)(2)Cu ring. According to our calculations, the interaction energies of the 2,4-dtucH(2) ligand with the Cu-I centre are predicted to be about 13-16 kcal mol(-1). The coordination of the 2,4-dtucH(2) ligand is further stabilized by an X center dot center dot H-N hydrogen bond that is perpendicular to the plane of the dppbz ligand. | en |
| heal.journalName | European Journal of Inorganic Chemistry | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| Aslanidis-2006-An experimental and.pdf | 248.05 kB | Adobe PDF | View/Open Request a copy |
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