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Solvent effect on the rotational barrier of methanol: a CNDO/2 study

✍ Scribed by Klara Osapay; Gabor Naray-Szabo

Publisher
Elsevier Science
Year
1978
Weight
398 KB
Volume
12
Category
Article
ISSN
0378-4487

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✦ Synopsis

The results of systematic studies, using the CNDO/2-force model of Pulay and Torok, are presented for different methanol-water associations.

The influence of the environment on the rotational harrier is discussed in detail. Molecular geometries, charge distributions and hvdration energies are also given. Experimental trends are reflected correctly. An inverse proportionality exists between the calculated hydration energies and the X..O hydrogen bond lengths. A general rule is derived: charge transfer from the solvent to the rotating molecule lowers the barrier while the reverse process increases the barrier. The barriers to internal rotation do not differ significantly in the gaseous and liquid states.

πŸ“œ SIMILAR VOLUMES

On the electronic origins of barriers to
On the electronic origins of barriers to methyl rotation: CNDO/2 calculations on (CH3)2XHn (X = C, Si, N, P, O, S) molecules
✍ G. Robinet; C. Leibovici; J.-F. Labarre πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 605 KB

## CNDO calculations are performed for the homogeneous series of (CI13)2XH,I compounds (X = C, Si, N, P. 0, S) in order to dererminc the molecular equilibrium configuration. In agreement with available experimental data, for aI1 investigated molecules, the theoretical energy minimum is found for