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Calculation of the optical spectra of the copper(I) complex with triphenylphosphine, iodine, and 3-pyridine-2-yl-5-phenyl-1H-1,2,4-triazole by the DFT method
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-0716-3385
2017 (English)In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 122, no 2, 175-183 p.Article in journal (Refereed) Published
Abstract [en]

The IR and UV spectra of the [CuIL(PPh3)] complex (PPh3 = triphenylphosphine, L = 3-pyridine- 2-yl-5-phenyl-1De-1,2,4-triazole) have been analyzed in detail within the density functional theory (DFT) and its time-dependent version TD DFT. The standard functional B3LYP and sets of basis orbitals 6-311G(d,p) and Lanl2DZ are used for the atoms of the elements of periods I and II and for the iodine atom, respectively. The calculated IR spectra of the complex and free ligands coincide with the observed IR bands, due to which one can completely interpret all normal modes and confirm X-ray diffraction (XRD) data. Particular attention is paid to the structure of excited triplet (D cent (1)) state in order to explain the role of copper and iodine ions in the formation of photo- and electroluminescence spectra. It is shown that the equilibrium D cent (1) state undergoes structural relaxation after the vertical excitation and significantly changes its electronic nature and the charge transfer structure.

Place, publisher, year, edition, pages
MAIK NAUKA/INTERPERIODICA/SPRINGER , 2017. Vol. 122, no 2, 175-183 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-205527DOI: 10.1134/S0030400X17020187ISI: 000398074200003Scopus ID: 2-s2.0-85014787495OAI: oai:DiVA.org:kth-205527DiVA: diva2:1094215
Note

QC 20170509

Available from: 2017-05-09 Created: 2017-05-09 Last updated: 2017-05-09Bibliographically approved

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Minaev, Boris F.Baryshnikov, Gleb V.
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CiteExportLink to record
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