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Molecular basis of LFER: theoretical study of polar substituent effect in aliphatic series

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Abstract
The nature of inductive substituent effect on the gas phase acidity of several series of aliphatic carboxylic acids with rigid molecular skeletons was analyzed using the recently proposed quantum chemical approach based on the theory of proton affinity proposed by Longuet-Higgins. The results of the analysis suggest that the substituent induced variation of the acidity is in all series due to electrostatic field-effect which in the gas phase can reasonably be characterized by Kirkwood-Westheimer theory.
Keywords
TRANSMISSION, ORGANIC-ACIDS, MODEL, ELECTRONEGATIVITY, ACIDITIES, ALKANES, CHARGE, nature of inductive effect, ELECTROSTATIC INFLUENCE, DISSOCIATION-CONSTANTS, field-effect

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Citation

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Chicago
Ponec, Robert, and Sofie Van Damme. 2007. “Molecular Basis of LFER: Theoretical Study of Polar Substituent Effect in Aliphatic Series.” Journal of Physical Organic Chemistry 20 (9): 662–670.
APA
Ponec, R., & Van Damme, S. (2007). Molecular basis of LFER: theoretical study of polar substituent effect in aliphatic series. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 20(9), 662–670.
Vancouver
1.
Ponec R, Van Damme S. Molecular basis of LFER: theoretical study of polar substituent effect in aliphatic series. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. 2007;20(9):662–70.
MLA
Ponec, Robert, and Sofie Van Damme. “Molecular Basis of LFER: Theoretical Study of Polar Substituent Effect in Aliphatic Series.” JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 20.9 (2007): 662–670. Print.
@article{744072,
  abstract     = {The nature of inductive substituent effect on the gas phase acidity of several series of aliphatic carboxylic acids with rigid molecular skeletons was analyzed using the recently proposed quantum chemical approach based on the theory of proton affinity proposed by Longuet-Higgins. The results of the analysis suggest that the substituent induced variation of the acidity is in all series due to electrostatic field-effect which in the gas phase can reasonably be characterized by Kirkwood-Westheimer theory.},
  author       = {Ponec, Robert and Van Damme, Sofie},
  issn         = {0894-3230},
  journal      = {JOURNAL OF PHYSICAL ORGANIC CHEMISTRY},
  language     = {eng},
  number       = {9},
  pages        = {662--670},
  title        = {Molecular basis of LFER: theoretical study of polar substituent effect in aliphatic series},
  url          = {http://dx.doi.org/10.1002/poc.1228},
  volume       = {20},
  year         = {2007},
}

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