Hongyan Sun, J. Bozzelli
Mar 19, 2002
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0
Influential Citations
19
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Journal
Journal of Physical Chemistry A
Abstract
Structures, internal rotational barriers, and thermochemical properties of 2-propanol, 2-chloro-2-propanol, isopropoxy radical, 1-chloro-1-methylethoxy, 2-hydroxypropyl, and 2-chloro-2-hydroxypropyl were computed by ab initio and density functional calculations. Molecular structures and vibration frequencies were determined at the B3LYP/6-31G(d,p) density functional level, with single-point calculations for the energy at the B3LYP/6-311+G(3df,2p) and CBSQ//B3LYP/6-31G(d,p) levels. The and Cp(T)'s (0 ≤ T ≤ 5000 K) from vibrational, translational, and external rotational contributions were calculated using statistical mechanics based on the vibrational frequencies and structures obtained from the density functional study. Potential barriers for the internal rotations were calculated at the B3LYP/6-31G(d,p) level, and hindered rotational contributions to and Cp(T)'s were calculated by using direct integration over energy levels of the internal rotational potentials. The Δ values for the above species were ca...