A high-level ab initio investigation of identity and nonidentity gas-phase SN2 reactions of halide ions with halophosphines

2001 ◽  
Vol 210-211 ◽  
pp. 1-11 ◽  
Author(s):  
Theis I. Sølling ◽  
Addy Pross ◽  
Leo Radoma
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Halide Ions ◽  
Sn2 Reactions ◽  
High Level

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Halide–Nitrogen Gas-Phase Clusters: Anion Photoelectron Spectroscopy and High Level ab Initio Calculations

2015 ◽  
Vol 119 (37) ◽  
pp. 9722-9728 ◽  
Author(s):  
Kim M. L. Lapere ◽  
Marcus Kettner ◽  
Peter D. Watson ◽  
Allan J. McKinley ◽  
Duncan A. Wild
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Nitrogen Gas ◽  
Gas Phase Clusters ◽  
Anion Photoelectron Spectroscopy ◽  
High Level

Why Does Pivalaldehyde (Trimethylacetaldehyde) Unexpectedly Seem More Basic Than 1-Adamantanecarbaldehyde in the Gas Phase? FT-ICR and High-Level Ab Initio Studies

2005 ◽  
Vol 11 (6) ◽  
pp. 1826-1832 ◽  
Author(s):  
Esther Quintanilla ◽  
Juan Z. Dávalos ◽  
José-Luis M. Abboud ◽  
Manuel Alcamí ◽  
M. Pilar Cabildo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
High Level ◽  
Ft Icr
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