F. Vanhouteghem, W. Pyckhout, C. Alsenoy
1986
Citations
0
Influential Citations
26
Citations
Journal
Journal of Molecular Structure
Abstract
The structure of allyl alcohol was determined in the gas phase from electron diffraction, microwave and infrared data in combination with constraints obtained from ab-initio calculations (4-21G basis set). At 300 K the rotamer composition consists of 57(6)% (sp, sc) and 43% (ac,—sc) forms. The molecular orbital constrained joint analysis yields the following geometries (rg-distances, rα-angles): (sp, sc) conformer r(CC) = 1.334(5) A, r(CC) = 1.500(8) A, r(CO) = 1.425(5) A, ∠(CCC) = 124.7 (1.5)°, /o<(CCO) = 113.6(1.1)° and torsion (CCCO) = 22(9). (ac,—sc) conformer r(CC) = 1.335(5) A, r(CC) = 1.496(8) A, r(CO) = 1.431(5) A, ∠(CCC) = 125.3(1.5)°, ∠(CCO) = 112.2(1.1)° and torsion (CCCO) = 1.222(1.5)°. The average r(〈CH〉) = 1.096(6) A and r(OH) = 1.028(27) A in both rotamers.