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Optimization of molecular geometries in the PCILO and CNDO/2 formalism. The barrier to internal rotation in thioacetaldehyde

✍ Scribed by Th. Weller; D. Klöpper; H.-J. Köhler

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
197 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qualitatively wrong conformational behavior.

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Molecular orbital estimates of the struc
Molecular orbital estimates of the structures and internal rotational barriers in 2-fluorotoluene and 2-chlorotoluene
✍ Ted Schaefer; Rudy Sebastian; Frank E. Hruska 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 182 KB

The internal rotational barriers in 2-fluorotoluene and 2-chlorotoluene are computed with the ab initio basis sets, 6-3 1 G and 6-3lG\*, as well as by single-point MP2//6-3 1G' calculations. For the fluoro derivative, good agreement with the barrier from rotational spectra is obtained. The computed