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The structures and energies of pentaprismane and hexaprismane - an ab initio study

✍ Scribed by William P. Dailey


Publisher
Elsevier Science
Year
1987
Tongue
French
Weight
216 KB
Volume
28
Category
Article
ISSN
0040-4039

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The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo