Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases

1998 ◽  
Vol 425 (1-2) ◽  
pp. 107-114 ◽  
Author(s):  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Statistical Analysis ◽  
Electrostatic Potential ◽  
Noncovalent Interactions ◽  
Molecular Surface ◽  
Condensed Phases ◽  
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.

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