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All ab initio vibrational study of rotational isomerism in oxalyl fluoride, OCF-CFO, and acryloyl fluoride, OCF-CHCH2

✍ Scribed by Charles W. Bock; Yurii N. Panchenko; Sergei V. Krasnoshchiokov

Book ID
107942541
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
896 KB
Volume
147
Category
Article
ISSN
0301-0104

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Effective internal rotation potential en
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The geometry of acryloyl fluoride was optimized completely at the RHF/6-31G\* level of theory at 10 points on the theoretical potential energy curve for internal rotation. The energies obtained were used to determine a six term cosine expansion of the torsional potential energy function. This functi

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✍ W.C. Kreye 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 497 KB

Ab-initio computations at 298.15 K were made of the activation quantities AH\*, AS\*, and AG\* and of the reaction quantities AH r and AS r for is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had sym