New PtII diimine-dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation.

Content Provider	Semantic Scholar
Author	Pintus, Anna Aragoni, Maria Carla Coles, Simon J. Coles, Susanne L. Isaia, Francesco Lippolis, Vito Musteti, Ana-Daniela Teixidor, Francesc Viňas, Clara Arca, Massimiliano
Copyright Year	2014
Abstract	Five new [Pt(N^N)(dtoc)] complexes (1-5; 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 1 and 4. Hybrid DFT and time-dependent (TD) DFT calculations were performed on complexes 1-5 and the previously reported complex [Pt(Ph2phen)(dtoc)] (6; 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 (βtot).
Starting Page	473
Ending Page	481
Page Count	9
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt01929f
PubMed reference number	25100300v1
Alternate Webpage(s)	https://doi.org/10.1039/c4dt01929f
DOI	10.1039/c4dt01929f
Journal	Dalton transactions
Volume Number	43
Issue Number	36
Language	English
Access Restriction	Open
Subject Keyword	1,10-phenanthroline 2,2'-Dipyridyl Acetone Bands Dimethyl Sulfoxide Energy, Physics Excitation Genus Homo Ligands Light-Harvesting Protein Complexes N-substituted Glycines PersonNameUse - assigned Phentydrone Protein-Energy Malnutrition Toluene bathophenanthroline dimethyl fumarate oxidation
Content Type	Text
Resource Type	Article