๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Heavy atom structure and conformer stabilities of cyclopropyl carbinol from rotational spectroscopy and ab initio calculations

โœ Scribed by Josh J. Newby; Rebecca A. Peebles; Sean A. Peebles


Book ID
103836990
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
169 KB
Volume
740
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

โœฆ Synopsis


A remeasurement of the rotational spectra of the normal and hydroxyl deuterated isotopomers of cyclopropyl carbinol (cyclopropane methanol, (CH 2 ) 2 CH(CH 2 OH)) using Fourier-transform microwave spectroscopy has provided refined rotational constants and centrifugal distortion constants for this molecule. Rotational constants for an additional four singly substituted 13 C isotopomers, the OD isotopomer, and the 18 O isotopomer are consistent with a conformer in which the OH group forms an intramolecular hydrogen bond with the edge of the cyclopropyl ring. The observed a-type transition frequencies for the normal and deuterated species are in reasonable agreement with a previous microwave study (although some frequencies differ by several hundred kilohertz), but the few b-and c-type lines that were measured in the range of our spectrometer were found to differ by several megahertz from the previous literature measurements, leading to A rotational constants that differ significantly from those reported previously. The refined rotational constants for the normal isotopic species are AZ12470.7795(23) MHz, BZ3236.4678(7) MHz, CZ2894.4831(7) MHz, while those of the deuterated species are AZ12069.2653(24) MHz, BZ3177.1540(8) MHz and CZ2826.2658(7) MHz. Results of ab initio optimizations on seven conformers for this molecule carried out at the MP2/6-311CG(d,p) level will be compared with the experimentally determined structural parameters.


๐Ÿ“œ SIMILAR VOLUMES