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Calorimetric and Computational Study of 1,4-Dithiacyclohexane 1,1-Dioxide (1,4-Dithiane Sulfone)

✍ Scribed by Roux, María Victoria; Temprado, Manuel; Jiménez, Pilar; Notario, Rafael; Guzmán-Mejía, Ramón; Juaristi, Eusebio

Book ID
127182101
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
120 KB
Volume
71
Category
Article
ISSN
0022-3263

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A computational study of conformational
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✍ Fillmore Freeman; Elika Derek 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 176 KB

## Abstract __Ab initio__ molecular orbital theory with the 6‐31G(d), 6‐31G(d,p), 6‐31+G(d), 6‐31+G(d,p), 6‐31+G(2d,p), 6‐311G(d), 6‐311G(d,p), and 6‐311+G(2d,p) basis sets and density functional theory (BLYP, B3LYP, B3P86, B3PW91) have been used to locate transition states involved in the conforma