Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H 2 splitting and CO 2 reduction

2020 ◽  
Vol 120 (24) ◽  
Author(s):  
Hossein Sabet‐Sarvestani ◽  
Mohammad Izadyar ◽  
Hossein Eshghi
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Substitution Effects ◽  
Frustrated Lewis Pairs ◽  
Nuclear Position ◽  
Lewis Pairs

Cooperative and substitution effects in enhancing the strength of fluorine bonds by anion−π interactions

2015 ◽  
Vol 93 (11) ◽  
pp. 1169-1175 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Mohammad Mehdi Baneshi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules ◽  
Substitution Effects ◽  
Cooperative Effects ◽  
Π Interactions ◽  
Binding Distance

In this work, the cooperative effects between anion−π and fluorine bond interactions are studied by ab initio calculations at the MP2/6-311++G** level. Cooperative effects are observed in complexes in which anion−π and fluorine bond interactions coexist. For each complex, the shortening of the binding distance in the fluorine bond is more prominent than that in the anion−π bond. Favorable cooperativity energies are found with values that range between –0.51 and –0.76 kcal/mol. The atoms in molecules and molecular electrostatic potential analyses are carried out for these complexes to understand the nature of anion−π and fluorine bond interactions and the origin of the cooperativity.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Bis(perchlorocatecholato)silane and Heteroleptic Bidonors: Hidden Frustrated Lewis Pairs by Ring Strain

2021 ◽  
Author(s):  
Deborah Hartmann ◽  
Sven Braner ◽  
Lutz Greb
Keyword(s):  
Ammonia Borane ◽  
Frustrated Lewis Pairs ◽  
Ring Strain ◽  
Frustrated Lewis Pair ◽  
Lewis Pairs

Bis(perchlorocatecholato)silane and bidentate N,N- or N,P-heteroleptic donors form hexacoordinated complexes. Depending on the ring strain and hemilability in the adducts, Frustrated Lewis pair reactivity with aldehydes and catalytic ammonia borane...

scholarly journals Supramolecular Systems Containing B–N Frustrated Lewis Pairs of Tris(pentafluorophenyl)borane and Triphenylamine Derivatives

2021 ◽  
Vol 03 (02) ◽  
pp. 174-183
Author(s):  
P. Chidchob ◽  
S. A. H. Jansen ◽  
S. C. J. Meskers ◽  
E. Weyandt ◽  
N. P. van Leest ◽  
...  
Keyword(s):  
Materials Science ◽  
Supramolecular Polymers ◽  
Frustrated Lewis Pairs ◽  
Paramagnetic Resonance ◽  
Donor And Acceptor ◽  
Donor Acceptor ◽  
Noncovalent Polymers ◽  
Electron Paramagnetic ◽  
Supramolecular Polymerization ◽  
Lewis Pairs

The introduction of a chemical additive to supramolecular polymers holds high potential in the development of new structures and functions. In this regard, various donor- and acceptor-based molecules have been applied in the design of these noncovalent polymers. However, the incorporation of boron–nitrogen frustrated Lewis pairs in such architectures is still rare despite their many intriguing properties in catalysis and materials science. The limited choices of suitable boron derivatives represent one of the main limitations for the advancement in this direction. Here, we examine the use of the commercially available tris(pentafluorophenyl)borane with various triphenylamine derivatives to create supramolecular B–N charge transfer systems. Our results highlight the importance of a proper balance between the donor/acceptor strength and the driving force for supramolecular polymerization to achieve stable, long-range ordered B–N systems. Detailed analyses using electron paramagnetic resonance and optical spectroscopy suggest that tris(pentafluorophenyl)borane displays complex behavior with the amide-based triphenylamine supramolecular polymers and may interact in dimers or larger chiral aggregates, depending on the specific structure of the triphenylamines.

Aromaticity can enhance the reactivity of P-donor/borole frustrated Lewis pairs

2019 ◽  
Vol 55 (5) ◽  
pp. 675-678 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Frustrated Lewis Pairs ◽  
Key Factor ◽  
Novel Concept ◽  
Lewis Pairs

Herein we introduce a novel concept in FLP chemistry: aromaticity as the key factor enhancing the reactivity of FLPs.

Ring-opening of cyclopropanes by “frustrated Lewis pairs”

2010 ◽  
Vol 46 (47) ◽  
pp. 8947 ◽  
Author(s):  
Jason G. M. Morton ◽  
Meghan A. Dureen ◽  
Douglas W. Stephan
Keyword(s):  
Ring Opening ◽  
Frustrated Lewis Pairs ◽  
Lewis Pairs
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