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Dependence of the singlet-triplet splitting in heterosubstituted carbenes on the heteroatom electronegativity and conformation

โœ Scribed by David Feller; Weston Thatcher Borden; Ernest R. Davidson


Book ID
103019606
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
527 KB
Volume
71
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


Rccewed 26 Deccmbet 1979 it IS Shown by ab motto cakulatlons and by sesmquantttative arguments that along the sequence C@Wt)z, C(QH)z, CFz, C(FH)$+ the smplet-trip%% gap decreases, due to decreased TT bonding, as the substrtuent electronegativlty mcreases.


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Density functional calculations of the i
โœ Sharon E. Worthington; Chistopher J. Cramer ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 333 KB ๐Ÿ‘ 2 views

Density functional theory calculations of multiplet splittings are presented that agree closely with experimental measurements for six carbenes and six vinylidenes. The calculations are further analyzed to gauge the relative importance of different factors influencing the stabilities of the differen