β‐Fragmentation of Tertiary Alkoxyl Radicals: G3(MP2)‐RAD and Natural Bond Orbital Investigations | Zendy

Marque Sylvain R. A. | Zendy; Siri Didier | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

β‐Fragmentation of Tertiary Alkoxyl Radicals: G3(MP2)‐RAD and Natural Bond Orbital Investigations

Author(s) -

Marque Sylvain R. A.,

Siri Didier

Publication year - 2012

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.201100708

Subject(s) - lone pair , natural bond orbital , chemistry , radical , alkoxy group , fragmentation (computing) , homolysis , homo/lumo , bond cleavage , computational chemistry , stereochemistry , crystallography , molecule , organic chemistry , catalysis , computer science , density functional theory , alkyl , operating system

Amazing lone pair effect: G3 (MP2)‐RAD investigations combined with DFT calculations and NBO analysis shows that the β‐fragmentation of tertiary alkoxyl radicals R 1 R 2 YCO . (see picture) shows a banana bond at the TS (np,O→β‐LUMO) when Y bears a lone pair, in sharp contrast with the σ* CC →β‐LUMO interaction for the conventional homolytic CY bond cleavage.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research