A computational study of the activation of allenoates by Lewis bases and the reactivity of intermediate adducts

2014 ◽  
Vol 12 (37) ◽  
pp. 7297 ◽  
Author(s):  
Gou-Tao Huang ◽  
Timm Lankau ◽  
Chin-Hui Yu
Keyword(s):  
Computational Study ◽  
Lewis Bases

Exchange of Cl+ between Lone-Pair Donors and π-Donors: A Computational Study

2000 ◽  
Vol 6 (2) ◽  
pp. 153-160 ◽  
Author(s):  
Theis I. Sølling ◽  
Leo Radom
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Lone Pair ◽  
Binding Energies ◽  
Lewis Base ◽  
Molecular Orbital Calculations ◽  
Reaction Energy ◽  
Lewis Bases ◽  
Donor Ability ◽  
Reaction Energies

The chemistry of mono-adducts ([Cl–X]+) between Cl+ and a Lewis base (X = NH3, H2O, HF, PH3, H2S or HCl) has been investigated using ab initio molecular orbital calculations at the G2 level. The reactions of such mono-adducts with additional Lewis bases (Y) are found to give [Y–Cl]+ plus X, generally without an intermediate barrier, via a bis-adduct [Y–Cl–X]+. The binding energies of the bis-adduct and the reaction energies are related to the donor properties of the Lewis bases. The reactions between the mono-adducts [Cl–X]+ and the π-donors ethylene and acetylene yield chloriranium and chlorirenium ions, respectively. These reactions proceed via complexes that resemble either the reactants or products depending on the sign of the reaction energy, the latter in turn being determined by the donor ability of the Lewis base. Results for the chlorine systems are compared with those for the corresponding phosphorus systems investigated previously.

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX3 (X = F, Cl) and Al(CH3)3

2009 ◽  
Vol 87 (10) ◽  
pp. 1406-1414 ◽  
Author(s):  
Mario Amati ◽  
Francesco Lelj
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Study ◽  
Computational Investigation ◽  
Acid Base ◽  
Base Interaction ◽  
Lewis Bases ◽  
Functional Methods ◽  
Acid Base Interaction

A computational investigation about the Lewis acid–base adducts between bases Cp2MH2 (M = Mo, W) and acids BX3 (X = F, Cl) and Al(CH3)3 is presented. Density functional methods based on pure and hybrid correlation-exchange functionals and relativistic corrections based on the zero order relativistic approximation (ZORA) have been applied. A comparison with experimental data has been addressed to give insights about the nature of the acid–base interaction with the aim to evaluate the role of the transition metal in charge donation toward the acid centre. In this respect, the likelihood of proposed criteria for recognizing the presence of transition-metal direct charge donation has been discussed.

Computed thermodynamic stabilities of silylium Lewis base adducts

2018 ◽  
Vol 16 (13) ◽  
pp. 2318-2323 ◽  
Author(s):  
Christina A. Roselli ◽  
Michel R. Gagné
Keyword(s):  
Computational Study ◽  
Lewis Base ◽  
Lewis Bases

We report a computational study of the transfer of silylium from phosphine to heteroatom containing Lewis bases including ethers, phosphines, and amines.

Sign in / Sign up

Export Citation Format

Share Document