MST study of group contributions for alkane derivatives: Effect of the charge normalization

Carles Curutchet; Axel Bidon-Chanal; Modesto Orozco; F. Javier Luque

doi:10.1016/j.cplett.2003.12.041

MST study of group contributions for alkane derivatives: Effect of the charge normalization

Carles Curutchet
, Axel Bidon-Chanal
, Modesto Orozco
, F. Javier Luque

University of Barcelona
Institute for Research in Biomedicine

Research output: Contribution to journal › Scientific article › peer-review

6 Citations (Scopus)

Abstract

Group contributions to the hydration free energy for a series of monosubstituted alkane (CH₃-(CH₂)_n-X; n=0-7) derivatives have been determined from Miertus-Scrocco-Tomasi (MST) continuum calculations. Particular attention is paid to the dependence of the group contributions on the procedure used to carry out the charge normalization in the MST model. The contributions of the functional groups (X) appear to be largely transferable along the homologous series of alkanes derivatives only when the local anisotropy of the solute's charge distribution is explicitly considered in the normalization of the solvent's apparent charges.

Original language	English
Pages (from-to)	299-305
Number of pages	7
Journal	Chemical Physics Letters
Volume	384
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2003.12.041
Publication status	Published - 26 Jan 2004
Externally published	Yes

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title = "MST study of group contributions for alkane derivatives: Effect of the charge normalization",

abstract = "Group contributions to the hydration free energy for a series of monosubstituted alkane (CH3-(CH2)n-X; n=0-7) derivatives have been determined from Miertus-Scrocco-Tomasi (MST) continuum calculations. Particular attention is paid to the dependence of the group contributions on the procedure used to carry out the charge normalization in the MST model. The contributions of the functional groups (X) appear to be largely transferable along the homologous series of alkanes derivatives only when the local anisotropy of the solute's charge distribution is explicitly considered in the normalization of the solvent's apparent charges.",

author = "Carles Curutchet and Axel Bidon-Chanal and Modesto Orozco and Luque, \{F. Javier\}",

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language = "English",

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TY - JOUR

T1 - MST study of group contributions for alkane derivatives

T2 - Effect of the charge normalization

AU - Curutchet, Carles

AU - Bidon-Chanal, Axel

AU - Orozco, Modesto

AU - Luque, F. Javier

PY - 2004/1/26

Y1 - 2004/1/26

N2 - Group contributions to the hydration free energy for a series of monosubstituted alkane (CH3-(CH2)n-X; n=0-7) derivatives have been determined from Miertus-Scrocco-Tomasi (MST) continuum calculations. Particular attention is paid to the dependence of the group contributions on the procedure used to carry out the charge normalization in the MST model. The contributions of the functional groups (X) appear to be largely transferable along the homologous series of alkanes derivatives only when the local anisotropy of the solute's charge distribution is explicitly considered in the normalization of the solvent's apparent charges.

AB - Group contributions to the hydration free energy for a series of monosubstituted alkane (CH3-(CH2)n-X; n=0-7) derivatives have been determined from Miertus-Scrocco-Tomasi (MST) continuum calculations. Particular attention is paid to the dependence of the group contributions on the procedure used to carry out the charge normalization in the MST model. The contributions of the functional groups (X) appear to be largely transferable along the homologous series of alkanes derivatives only when the local anisotropy of the solute's charge distribution is explicitly considered in the normalization of the solvent's apparent charges.

UR - https://www.scopus.com/pages/publications/84962425735

U2 - 10.1016/j.cplett.2003.12.041

DO - 10.1016/j.cplett.2003.12.041

M3 - Scientific article

AN - SCOPUS:84962425735

SN - 0009-2614

VL - 384

SP - 299

EP - 305

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

MST study of group contributions for alkane derivatives: Effect of the charge normalization

Abstract

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