Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions

2001 ◽  
Vol 105 (17) ◽  
pp. 4272-4283 ◽  
Author(s):  
Pratim K. Chattaraj ◽  
Patricia Pérez ◽  
Jenny Zevallos ◽  
Alejandro Toro-Labbé
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Intramolecular Rearrangement ◽  
Dft Studies ◽  
Rearrangement Reactions

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

2007 ◽  
Vol 28 (10) ◽  
pp. 1677-1684 ◽  
Author(s):  
Ying Li ◽  
Di Wu ◽  
Zhi-Ru Li ◽  
Chia-Chung Sun
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Dft Studies ◽  
Boron Doped ◽  
Structural And Electronic Properties ◽  
Lithium Clusters ◽  
Ab Initio And Dft

Ab initio and DFT studies on the structure and binding interaction of M+CO2 (M=Sc,Ti,…,Zn)

1999 ◽  
Vol 300 (3-4) ◽  
pp. 351-358 ◽  
Author(s):  
Hong-Jun Fan ◽  
Chun-Wan Liu
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Binding Interaction ◽  
Ab Initio And Dft

Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

2004 ◽  
Vol 686 (1-3) ◽  
pp. 83-89 ◽  
Author(s):  
K. Anandan ◽  
P. Kolandaivel ◽  
R. Kumaresan
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio And Dft

Umlagerungsreaktionen von lithiierten Silylhydroxylaminen mit Fluorsilanen / Rearrangement Reactions of Lithiated Silylhydroxylamines with Fluorosilanes

1981 ◽  
Vol 36 (11) ◽  
pp. 1356-1360 ◽  
Author(s):  
Dieter Bentmann ◽  
Uwe Klingebiel
Keyword(s):  
Intramolecular Rearrangement ◽  
Analogous Reaction ◽  
Rearrangement Reactions

Abstract Halogenosilanes, with the exception of CH3SiF3 and SiF4, react with lithiated bis-(trimethylsilyl)hydroxylamine in ether to yield substituted hydroxylamines, and LiF. In the analogous reaction with trifluoromethylsilane and tetrafluorosilane the products undergo an intramolecular rearrangement to form silylaminosiloxanes.

Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies

2009 ◽  
Vol 11 (27) ◽  
pp. 5703 ◽  
Author(s):  
Ying Li ◽  
Yong-Jun Liu ◽  
Di Wu ◽  
Zhi-Ru Li
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Boron Doped ◽  
Lithium Cluster ◽  
Ab Initio And Dft
Sign in / Sign up

Export Citation Format

Share Document