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New PtIIdiimine–dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation

New PtIIdiimine–dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation
New PtIIdiimine–dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation
Five new [Pt(N^N)(dtoc)] complexes (; N^N = diimine: 2,2'-bipyridine and its 4,4'-alkyl/aryl-substituted derivatives or 1,10-phenanthroline; dtoc(2-) = 1,2-dithiolate-1,2-closo-dicarbadodecaborane) have been synthesized and characterized by spectroscopic and electrochemical methods, and by means of X-ray diffraction in the case of complexes and . Hybrid DFT and time-dependent (TD) DFT calculations were performed on complexes and the previously reported complex [Pt(Ph2phen)(dtoc)] (; Ph2phen = 4,7-diphenyl-1,10-phenanthroline) both in the gas phase and in the presence of several solvents (CH2Cl2, CHCl3, CH3CN, acetone, THF, DMF, DMSO, and toluene) to gain an insight into the electronic structure of the complexes and explain their experimental features. Theoretical calculations allowed for the determination of structure-property relationships within the series of the six complexes considered, and the prediction of their second order nonlinear optical (SONLO) properties by evaluating their first static hyperpolarizabilities (?tot).
0300-9246
13649-13660
Pintus, Anna
d2ae260a-d159-48a7-b000-539e8c19c68e
Aragoni, M. Carla
3e73ed7a-2cf7-4f5e-9359-61d6e34a6cd5
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Coles (née Huth), Susanne L.
fc1afd31-21dc-4936-84aa-af40844c7e0d
Isaia, Francesco
11f997fe-81a3-4298-bbdc-15e5f2bf18cc
Lippolis, Vito
d9833a14-4aab-4827-a2ba-be818871dcf5
Musteti, Ana-Daniela
0cc395e3-1590-43e0-b0b1-43c2cc35927d
Teixidor, Francesc
d24b81b5-5d82-42ca-bd30-fd9c73d0ee68
Viñas, Clara
636b5d2e-fefb-4e83-93df-9615eee8e771
Arca, Massimiliano
f90b59f6-4dfb-471d-912e-3515e6507165
Pintus, Anna
d2ae260a-d159-48a7-b000-539e8c19c68e
Aragoni, M. Carla
3e73ed7a-2cf7-4f5e-9359-61d6e34a6cd5
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Coles (née Huth), Susanne L.
fc1afd31-21dc-4936-84aa-af40844c7e0d
Isaia, Francesco
11f997fe-81a3-4298-bbdc-15e5f2bf18cc
Lippolis, Vito
d9833a14-4aab-4827-a2ba-be818871dcf5
Musteti, Ana-Daniela
0cc395e3-1590-43e0-b0b1-43c2cc35927d
Teixidor, Francesc
d24b81b5-5d82-42ca-bd30-fd9c73d0ee68
Viñas, Clara
636b5d2e-fefb-4e83-93df-9615eee8e771
Arca, Massimiliano
f90b59f6-4dfb-471d-912e-3515e6507165

Pintus, Anna, Aragoni, M. Carla, Coles, Simon J., Coles (née Huth), Susanne L., Isaia, Francesco, Lippolis, Vito, Musteti, Ana-Daniela, Teixidor, Francesc, Viñas, Clara and Arca, Massimiliano (2014) New PtIIdiimine–dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation. Dalton Transactions, 43 (36), 13649-13660. (doi:10.1039/c4dt01929f). (PMID:25100300)

Record type: Article

Abstract

Five new [Pt(N^N)(dtoc)] complexes (; N^N = diimine: 2,2'-bipyridine and its 4,4'-alkyl/aryl-substituted derivatives or 1,10-phenanthroline; dtoc(2-) = 1,2-dithiolate-1,2-closo-dicarbadodecaborane) have been synthesized and characterized by spectroscopic and electrochemical methods, and by means of X-ray diffraction in the case of complexes and . Hybrid DFT and time-dependent (TD) DFT calculations were performed on complexes and the previously reported complex [Pt(Ph2phen)(dtoc)] (; Ph2phen = 4,7-diphenyl-1,10-phenanthroline) both in the gas phase and in the presence of several solvents (CH2Cl2, CHCl3, CH3CN, acetone, THF, DMF, DMSO, and toluene) to gain an insight into the electronic structure of the complexes and explain their experimental features. Theoretical calculations allowed for the determination of structure-property relationships within the series of the six complexes considered, and the prediction of their second order nonlinear optical (SONLO) properties by evaluating their first static hyperpolarizabilities (?tot).

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e-pub ahead of print date: 7 August 2014
Published date: 19 August 2014
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Chemistry, Faculty of Natural and Environmental Sciences

Identifiers

Local EPrints ID: 369308
URI: http://eprints.soton.ac.uk/id/eprint/369308
ISSN: 0300-9246
PURE UUID: 6e7314ce-562a-46f5-a560-7fc6ea4fc0cd
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

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Date deposited: 30 Sep 2014 14:04
Last modified: 18 Feb 2021 16:53

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Contributors

Author: Anna Pintus
Author: M. Carla Aragoni
Author: Simon J. Coles ORCID iD
Author: Susanne L. Coles (née Huth)
Author: Francesco Isaia
Author: Vito Lippolis
Author: Ana-Daniela Musteti
Author: Francesc Teixidor
Author: Clara Viñas
Author: Massimiliano Arca

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