Assessment of Steric and Electronic Effects of N-Heterocyclic Carbenes in Grubbs Olefin Metathesis Using Molecular Electrostatic Potential

2011 ◽  
Vol 30 (11) ◽  
pp. 3106-3112 ◽  
Author(s):  
Jomon Mathew ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Electrostatic Potential ◽  
Olefin Metathesis ◽  
Molecular Electrostatic Potential ◽  
Heterocyclic Carbenes ◽  
Electronic Effects

Molecular electrostatic potential of the nucleic acids

1981 ◽  
Vol 14 (3) ◽  
pp. 289-380 ◽  
Author(s):  
Alberte Pullman ◽  
Bernard Pullman
Keyword(s):  
Nucleic Acids ◽  
Electrostatic Potential ◽  
Coulomb Potential ◽  
Molecular Electrostatic Potential ◽  
Electronic Effects ◽  
Conformational Properties

It is generally acknowledged that geometrical and conformational properties of biopolymers have an important effect on their biochemical behaviour. It is less easily recognized that these properties depend also on their macromolecular electronic characteristics.The aim of this review is to demonstrate the significance of such macromolecular electronic effects. Particularly useful for this sake is the recently much developed concept of ‘molecular electrostatic potential’ (MEP) (Scrocco & Tomasi, 1973, 1978) by which is defined the electrostatic (Coulomb) potential created in the neighbouring space by the nuclear charges and the eletronic distribution of a molecule.

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).

Nitrenium ions and trivalent boron ligands as analogues of N-heterocyclic carbenes in olefin metathesis: a computational study

2015 ◽  
Vol 44 (46) ◽  
pp. 20021-20026 ◽  
Author(s):  
A. Pazio ◽  
K. Woźniak ◽  
K. Grela ◽  
B. Trzaskowski
Keyword(s):  
Olefin Metathesis ◽  
Computational Study ◽  
Heterocyclic Carbenes ◽  
Mechanistic Study ◽  
Nitrenium Ions ◽  
Nitrenium Ion ◽  
Metathesis Catalysts

A DFT mechanistic study reveals that nitrenium ion-modified Hoveyda-like complexes are good candidates for latent metathesis catalysts, while boron-modified systems are candidates for very fast metathesis catalysts.

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