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A combined DFT and vibrational spectroscopy study of the nickel and zinc O,O-diethyldithiophosphate complexes
Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, H-1025 Budapest, Budafoki út 8, Hungary; Institute for Chemical Technologies and Analytics, Vienna University of Technology, A-1060 Wien, Getreidemarkt 9/164/EC, Austria.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
Institute for Chemical Technologies and Analytics, Vienna University of Technology, A-1060 Wien, Getreidemarkt 9/164/EC, Austria.
2010 (engelsk)Inngår i: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 53, nr 2, s. 296-306Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Based on our earlier results on the theoretical and experimental study of potassium O,O-diethyldithiophosphate, the normal modes of nickel and zinc O,O-diethyldithiophoshate complexes were elucidated. Infrared and Raman spectra of these compounds were recorded. Quantum chemical calculations resulted in optimized structures, electric charge distributions, vibrational force constants, and fundamental frequencies. Normal coordinate analysis was applied to characterize the vibrational modes. Based on the results of these calculations vibrational spectra were simulated. The largest spectral differences between the two complexes appeared in vibrational modes encompassing the central part of the formula unit viz. PS2MS2P, where M is the metal atom. Namely, this central part of the Ni complex has D2h symmetry, while that of the Zn one has D2d symmetry.

sted, utgiver, år, opplag, sider
2010. Vol. 53, nr 2, s. 296-306
Emneord [en]
Zinc and nickel complexes, FTIR, NIR FT Raman, Quantum chemistry, Normal coordinate analysis
HSV kategori
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Identifikatorer
URN: urn:nbn:se:ltu:diva-7061DOI: 10.1016/j.vibspec.2010.04.011ISI: 000278791500019Scopus ID: 2-s2.0-78049419882Lokal ID: 55ffed90-5b63-11df-ab16-000ea68e967bOAI: oai:DiVA.org:ltu-7061DiVA, id: diva2:979948
Merknad

Validerad; 2010; 20100509 (ysko)

Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2022-08-22bibliografisk kontrollert

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