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
โฆ LIBER โฆ
Dependence of the singlet-triplet splitting in heterosubstituted carbenes on the heteroatom electronegativity and conformation
โ 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
No coin nor oath required. For personal study only.
โฆ 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.
๐ SIMILAR VOLUMES
Density functional calculations of the i
โ
Sharon E. Worthington; Chistopher J. Cramer
๐
Article
๐
1997
๐
John Wiley and Sons
๐
English
โ 333 KB
๐ 2 views
Changes in ligating abilities of the sin
โ
Resul Sevinรงek,Hande Karabฤฑyฤฑk,Hasan Karabฤฑyฤฑk
๐
Article
๐
2013
๐
Springer-Verlag
๐
English
โ 859 KB
Computational and Experimental Studies o
โ
Geise, C. Michael; Wang, Yuhong; Mykhaylova, Olena; Frink, Brian T.; Toscano, Jo
๐
Article
๐
2002
๐
American Chemical Society
๐
English
โ 168 KB
Influence of Bystander Substituents on t
โ
Keating, Amy E.; Garcia-Garibay, Miguel A.; Houk, K. N.
๐
Article
๐
1998
๐
American Chemical Society
๐
English
โ 179 KB
Ab Initio Calculations of the Effects of
โ
Skancke, Anne; Hrovat, David A.; Borden, Weston Thatcher
๐
Article
๐
1998
๐
American Chemical Society
๐
English
โ 72 KB
A first detection of singlet to triplet
โ
Ferdy S Rondonuwu; Yasutaka Watanabe; Ritsuko Fujii; Yasushi Koyama
๐
Article
๐
2003
๐
Elsevier Science
๐
English
โ 575 KB