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Anab initioinvestigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

✍ Scribed by Christoph Kölmel; Christian Ochsenfeld; Reinhart Ahlrichs

Book ID
105076995
Publisher
Springer
Year
1992
Tongue
English
Weight
713 KB
Volume
82
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

A Theoretical study of the structure and
A Theoretical study of the structure and inversion barrier of PLi3
✍ Dennis S. Marynick 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 251 KB

The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. \* Ref. [l] includes references

The structure and acid–base properties o
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✍ Chistopher Glidewell; Colin Thomson 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 784 KB

The structures of the methyl and silyl amines and phosphines and their ions have been calculated using ab-initio SCF theory and the 3-216: basis set. The computed structures give excellent agreement with the available experiment data without the inclusion of d functions, with the exception of (SiH3)