The electronic effects of the chromium tricarbonyl fragment on the structure of the benzene ring of (η 6 -C 6 H 6 )Cr(CO) 3 is investigated theoretically using ab initio molecular orbital calculations with electron correlation included by using both Møller-Plesset second-order calculations and densi
Combined Experimental and Theoretical Study of the Protonation of Polyfluorobenzenes [C6H6-nFn] (n=0-6)
✍ Scribed by Szulejko, J. E.; Hrušák, J.; McMahon, T. B.
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 342 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1076-5174
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✦ Synopsis
In a recent high-pressure mass spectrometric revision to the gas-phase basicity scale (J. E. Szulejko and T. B.
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Spectroscopic and theoretical studies of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane are presented. Molecular dynamics calculations were performed to scan the conformational space of the molecule. Density functional calculations were carried out on the stable conformers to obtain a better description of m
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Experimental and theoretical studies of the title molecule were carried out to analyse its preferential conformation according to the usual energetic criteria and also examine its IR and Raman spectra. Molecular orbital calculations were performed via the semiempirical AM1 and PM3 methods and ab ini