Favoring Heterotrimeric Boroxine Formation Using an Internal Lewis Base: A Computational Study

2008 ◽  
Vol 112 (38) ◽  
pp. 9128-9133 ◽  
Author(s):  
Jeremy Kua ◽  
Charles R. Gyselbrecht
Keyword(s):  
Computational Study ◽  
Lewis Base

scholarly journals On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

2019 ◽  
Author(s):  
Diego Andrada ◽  
Sergi Danés ◽  
Lisa Wirtz ◽  
Carsten Mueller ◽  
Volker Huch ◽  
...  
Keyword(s):  
Computational Study ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Lewis Base ◽  
Energy Decomposition Analysis ◽  
Dispersion Interactions ◽  
X Ray Diffraction ◽  
Group 14 ◽  
Carbene Complexes ◽  
Covalent Interactions

A detailed experimental and computational study of a series of stannocene and plumbocene N-heterocyclic carbene complexes is presented. This unique class of group 14 Lewis acid base adducts was obtained from reactions of the corresponding metallocenes and N-heterocyclic carbenes (NHC), and were structurally characterized by single crystal X-ray diffraction. The obtained structures show a perpendicular pose of the NHC with respect to the metallocene, hence precluding the maximal interaction between the moieties. The nature of the Sn-CNHC and Pb-CNHC bonds have been investigated by applying Energy Decomposition Analysis (EDA-NOCV). For the sake of comparison, known stannocene and plumbocene Lewis base complexes have been included in the series. The attractive chemical bonding interactions are around 50% electrostatic, 30% covalent and 20% dispersion. Indeed, dispersion interactions play a determining role the bigger the substituents become. The covalent interactions derive from the donation of the carbene ligand into the empty p orbital of the metallocene.

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.

The potential of pnicogen bonding for catalysis – a computational study

2017 ◽  
Vol 15 (38) ◽  
pp. 8037-8045 ◽  
Author(s):  
J. Schmauck ◽  
M. Breugst
Keyword(s):  
Phosphorus Atom ◽  
Computational Study ◽  
Noncovalent Interaction ◽  
Lewis Base ◽  
Catalytic Reactions

Computational investigations reveal that pnicogen bonding, a noncovalent interaction between the electrophilic region of a phosphorus atom and a Lewis base, can activate electrophiles in catalytic reactions.

Lewis base interaction with gallium hydrides: a computational study

2005 ◽  
Vol 358 (14) ◽  
pp. 4163-4171
Author(s):  
Lyudmila V. Moskaleva ◽  
Notker Rösch
Keyword(s):  
Computational Study ◽  
Lewis Base ◽  
Base Interaction

Prediction on the origin of chemoselectivity in Lewis base-mediated competition cyclizations between allenoates and chalcones: a computational study

2019 ◽  
Vol 6 (15) ◽  
pp. 2692-2700 ◽  
Author(s):  
Qianqian Shi ◽  
Wei Wang ◽  
Yang Wang ◽  
Yu Lan ◽  
Changsheng Yao ◽  
...  
Keyword(s):  
Computational Study ◽  
Lewis Base

The HOMOTSs and p-orbital contributions of the center atoms were used to predict the origin of chemoselectivity in this work.

A Computational Study on Fluxional Behavior of Group 6 and 7 Transition-metal Complexes of Borane–Lewis Base Adducts

2006 ◽  
Vol 35 (6) ◽  
pp. 568-569 ◽  
Author(s):  
Yasuro Kawano ◽  
Taeko Kakizawa ◽  
Kazunori Yamaguchi ◽  
Mamoru Shimoi
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Study ◽  
Lewis Base ◽  
Group 6

scholarly journals On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

2019 ◽  
Author(s):  
Diego Andrada ◽  
Sergi Danés ◽  
Lisa Wirtz ◽  
Carsten Mueller ◽  
Volker Huch ◽  
...  
Keyword(s):  
Computational Study ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Lewis Base ◽  
Energy Decomposition Analysis ◽  
Dispersion Interactions ◽  
X Ray Diffraction ◽  
Group 14 ◽  
Carbene Complexes ◽  
Covalent Interactions

A detailed experimental and computational study of a series of stannocene and plumbocene N-heterocyclic carbene complexes is presented. This unique class of group 14 Lewis acid base adducts was obtained from reactions of the corresponding metallocenes and N-heterocyclic carbenes (NHC), and were structurally characterized by single crystal X-ray diffraction. The obtained structures show a perpendicular pose of the NHC with respect to the metallocene, hence precluding the maximal interaction between the moieties. The nature of the Sn-CNHC and Pb-CNHC bonds have been investigated by applying Energy Decomposition Analysis (EDA-NOCV). For the sake of comparison, known stannocene and plumbocene Lewis base complexes have been included in the series. The attractive chemical bonding interactions are around 50% electrostatic, 30% covalent and 20% dispersion. Indeed, dispersion interactions play a determining role the bigger the substituents become. The covalent interactions derive from the donation of the carbene ligand into the empty p orbital of the metallocene.

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.

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