Synthesis, molecular and electronic structure, and TDDFT and TDDFT-PCM study of the solvatochromic properties of (Me2Pipdt)Mo(CO)4 complex (Me2Pipdt = N,N'-dimethylpiperazine-2,3-dithione)

Inorganic Chemistry
Victor N NemykinPartha Basu

Abstract

The synthesis, spectroscopic, and structural characterization of the (Me2Pipdt)Mo(CO)4 complex (Me2Pipdt = N,N'-piperazine-2,3-dithione) are presented in this paper. The title complex crystallizes in the P2(1)/n space group with a = 25.541(3) A, b = 10.3936(14) A, c = 10.9012(12) A, beta = 92.261(9) degrees , V = 2891.6(6) A(3), and Z = 8. Gas- and solution-phase structural and electronic features of (Me2Pipdt)Mo(CO)4 and Me2Pipdt have been investigated using density functional theory. The molecular structure underscores the flexibility of the NC(S)C(S)N fragment in both the free ligand and the metal complex. On the basis of structural, spectroscopic, and theoretical results, the bidentate ligand in (Me2Pipdt)Mo(CO)4 is considered to be in the dithione, not dithiolate, form. Time-dependent density functional theory has been used for the investigation of the excited states and solvatochromic properties of (Me2Pipdt)Mo(CO)4. The calculated vertical excitation energies in solution are consistent with the experimental data, showing that the metal-to-ligand charge-transfer transitions, in both the visible and UV regions, dominate over the ligand-based pi-pi transitions.

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Citations

Aug 5, 2010·Journal of Molecular Modeling·Serkan DemirTuran K Yazicilar
Jun 22, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mohamed A MakhyounSaied M Soliman
Jun 2, 2012·Inorganic Chemistry·Pavlo V SolntsevVictor N Nemykin
Aug 8, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Eranda Perera, Partha Basu
Nov 6, 2009·Physical Chemistry Chemical Physics : PCCP·Ryan G HadtPartha Basu
Dec 23, 2015·Inorganic Chemistry·Jing YangMartin L Kirk
Jan 13, 2015·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Partha Basu, Sharon J Nieter Burgmayer
Sep 17, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·A HasheminasabC J Ziegler
Aug 7, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Luca PiliaPaola Deplano
Jul 18, 2008·The Journal of Nursing Education·Deborah L Begoray, Elizabeth Banister
Oct 22, 2013·Chemical Society Reviews·Courtney Sparacino-WatkinsPartha Basu
Nov 7, 2015·Chemistry : a European Journal·Igor V PimkovPartha Basu
Aug 7, 2021·RSC Advances·Sara A DillePartha Basu
Dec 21, 2019·Inorganic Chemistry·Sarah D HellandWilliam T Eckenhoff

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