Molecular structure and vibrational spectrum of [Mg((CH<inf>3</inf>)<inf>2</inf>SO)<inf>6</inf>](ClO<inf>4</inf>)<inf>2</inf> studied by infrared and Raman spectroscopies and DFT computations

Szostak, Elzbieta; Drużbicki, Kacper; Mikuli, Edward

doi:10.1016/j.molstruc.2010.02.063

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Molecular structure and vibrational spectrum of [Mg((CH3)2SO)6](ClO4)2 studied by infrared and Raman spectroscopies and DFT computations

Authors:

Elzbieta Szostak,
Kacper Drużbicki,
Edward Mikuli

Abstract

The Fourier-transform Raman and infrared spectra were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The [Mg((CH₃)₂SO)₆]²⁺ cation equilibrium geometry under S₆ symmetry, harmonic vibrational frequencies and related infrared and Raman scattering intensities were determined using B3LYP/6-311++G(3df,p) level of theory. Very good agreement between the theoretical and the experimental spectra justify an appropriateness of the used approach. Analogous, additional calculations were performed separately for the ClO₄^- anion within T_d point group, at the same level of theory. © 2010 Elsevier B.V. All rights reserved.

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Record ID: UAM44dadfb861e44767bae13ca08f1b39b5
Author: Elzbieta Szostak Elzbieta Szostak,, External affiliation of publication: Uniwersytet Jagiellonski w Krakowie
Kacper Drużbicki Kacper Drużbicki,, Zakład Fizyki Medycznej i Radiospektroskopii [nowa struktura organizacyjna] (SNŚ/WyF/JBWF)Szkoła Nauk Ścisłych [nowa struktura organizacyjna] (SNŚ)
Edward Mikuli Edward Mikuli,, External affiliation of publication: Uniwersytet Jagiellonski w Krakowie
Journal series: Journal of Molecular Structure, ISSN 0022-2860
Issue year: 2010
Vol: 970
Pages: 139-146
ASJC Classification: 1602 Analytical Chemistry; 1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy
DOI: DOI:10.1016/j.molstruc.2010.02.063 Opening in a new tab
Language: (en) English
Score (nominal): 0
Score source: journalList
Publication indicators: Scopus Citations = 19; WoS Citations = 20; Scopus SNIP: 2010 = 0.809; WoS Impact Factor: 2010 (2 years) = 1.599 - 2010 (5 years) =1.573

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Uniform Resource Identifier: https://researchportal.amu.edu.pl/info/article/UAM44dadfb861e44767bae13ca08f1b39b5/

URN: urn:amu-prod:UAM44dadfb861e44767bae13ca08f1b39b5

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