Correlations between the solvent hydrogen-bond-donating parameter .alpha. and the calculated molecular surface electrostatic potential

1991 ◽  
Vol 56 (23) ◽  
pp. 6715-6717 ◽  
Author(s):  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Molecular Surface ◽  
Surface Electrostatic Potential

Methyl-2-methyl-2-(4-methyl-phenyl)sulfonamido propanoate: structural study, supramolecular architecture and analysis of molecular surface electrostatic potential

2016 ◽  
Vol 231 (9) ◽  
Author(s):  
Paramita Chatterjee ◽  
Tanusri Dey ◽  
Uday Das ◽  
Vommina V. Sureshbabu ◽  
Alok K. Mukherjee
Keyword(s):  
Structural Study ◽  
Electrostatic Potential ◽  
Molecular Surface ◽  
Supramolecular Architecture ◽  
Surface Electrostatic Potential ◽  
Methyl Phenyl

AbstractAn arylsulfonamide compound, methyl-2-methyl-2-(4-methylphenyl)sulfonamido propanoate, (

scholarly journals The Gas-Phase Heats of Formation ofn-Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces

2004 ◽  
Vol 1 (2) ◽  
pp. 81-86 ◽  
Author(s):  
Fakhr M. Abu-Awwad
Keyword(s):  
Gas Phase ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Absolute Error ◽  
Heat Of Formation ◽  
Molecular Surface ◽  
Heats Of Formation ◽  
Normal Alkanes ◽  
Surface Electrostatic Potential ◽  
Hybrid Density Functional

The hybrid density functional B3LYP is employed to map the molecular electrostatic potentials on the surfaces of twenty normal alkanes, (CnH2n+2), n = 1-20. It is shown that gas-phase heats of formation of the alkanes can be represented quantitatively in terms of the potential, where a general equation of the heat of formation is introduced as a function of potentials' extrema, VS,minand VS,maxwith average absolute error of 0.028 kcal/mol and a standard deviation of 0.048 kcal/mol. This should be viewed as a success of the B3LYP functional and the molecular surface electrostatic potential as tools of chemistry. The predicted gas-phase heats of formation of thirty normal alkanes (n = 21-50) are reproduced and compared to their experimental counterparts when available.

Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

1995 ◽  
Vol 73 (4) ◽  
pp. 483-488 ◽  
Author(s):  
Helena Hagelin ◽  
Jane S. Murray ◽  
Peter Politzer ◽  
Tore Brinck ◽  
Michel Berthelot
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Ionization Energy ◽  
Molecular Electrostatic Potential ◽  
Molecular Surface ◽  
Frequency Shifts ◽  
Average Local Ionization Energy ◽  
Hydrogen Bond Acidity ◽  
Ab Initio Hf

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.

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