A comparative vibrational spectroscopic investigation of free mn-12S(2)O(2) and fn-12S(2)O(2) dithiacrown ethers based on DFT calculations
- A successful assignment for the fundamental bands observed in the experimental IR spectra of mn-12S(2)O(2) and fn-12S(2)O(2) dithiacrown ethers was achieved by the aid of the density functional theory (DFT) based quantum mechanical calculations carried out at the 133LYP/6-31G(d) and B3LYP/6-31 + G(d) level of theory. Two different scaling approaches, '(i) scaled quantum mechanics force field (SQM FF) methodology', and (ii) the 'scaling frequencies with dual empirical scale factors', were used in order to fit the calculated harmonic frequencies to the experimental ones. Potential energy distribution (PED) calculations were carried out to define the internal coordinate contributions to each normal mode and to define the corresponding normal modes of the molecules. The effects of the conformational differences onto the IR active normal modes of the two isomeric molecules and their corresponding experimental frequencies were discussed in the light of the calculated spectral data.
Author details: | Kubilay Balci, Andreas KochORCiDGND, Erich KleinpeterORCiDGND |
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URL: | http://www.sciencedirect.com/science/journal/00222860 |
DOI: | https://doi.org/10.1016/j.molstruc.2005.10.048 |
ISSN: | 0022-2860 |
Publication type: | Article |
Language: | English |
Year of first publication: | 2006 |
Publication year: | 2006 |
Release date: | 2017/03/25 |
Source: | Journal of molecular structure. - ISSN 0022-2860 - 787 (2006), 1-3, S. 191 - 202 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |
Institution name at the time of the publication: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Organische Chemie und Strukturanalytik |