## Abstract The energies of four different conformations for __n__โbutane were calculated by the __ab initio__ method using an STOโ3G basis set. Fully relaxed molecular geometries obtained from molecular mechanics (MM2) were used. The two energy minima [anti (__C__~__2h__~), gauche (__C__~__2__~)]
An experimentally derived torsional potential function for HSSH
โ Scribed by Eric Herbst; Gisbert Winnewisser
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 384 KB
- Volume
- 155
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
A variety of milimeter-wave and far-infrared spectral data on the internal rotor HSSH has been used to determine the cis and tram barrier heights to torsional motion. Our values of 2800( ) and I990( 15) cm-' for V,,, and V,,,,,, respectively, are in good agreement with the results of ab initio calculations.
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## Abstract A polarized band at 223.7 cm^โ1^ in the vapor phase Raman spectrum of isoprene has been observed and assigned to the 2โ0 transition of the vinyl torsion originating in the __sโcis__ conformation. This observation has been complemented with previously reported data to afford the determin
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