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Ab initio calculations in tricyclo[3,3,1,13,7]decane, tricyclo[3,3,1,13,7]decsilane and their silicon-carbon mixed derivatives, C10 − nSinH16 (n = 0, 4, 6, 10)

✍ Scribed by Li-Hwa Lu


Book ID
114142832
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
653 KB
Volume
432
Category
Article
ISSN
0166-1280

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Thermochemical properties from ab initio
✍ Michel J. Rossi 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB

## Abstract The calculated difference in the standard heat of formation Δ Δ~f~H°(298.15) of __n__‐ and __i__‐C~4~__H__~3~^•^ free radicals is 37.9 kJ mol^−1^ for G3MP2B3 and 45.0 kJ mol^−1^ for CCSD(T)‐CBS (W1U) calculations, which seems to preclude the direct even‐carbon radical pathway to benzene