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Theoretical study of the substituent effects on structure and dissociation of RNSi and RSiN (R

✍ Scribed by I. Bhattacharyya; A. K. Das

Publisher
Springer
Year
2009
Tongue
English
Weight
265 KB
Volume
20
Category
Article
ISSN
1040-0400

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## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional