TITLE:
A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions
AUTHORS:
Paul Laffort
KEYWORDS:
Van der Waals Intermolecular Forces, Solute Descriptors, Gas Liquid Chromatography, Chemo Informatics, Multiplicative Matrix Analysis
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.6 No.4,
October
27,
2016
ABSTRACT: It is currently admitted that the intermolecular
forces implicated in Gas Liquid Chromatography (GLC) can be expressed as a
product of parameters (or descriptors) of solutes and of parameters of solvents.
The present study is limited to those of solutes, and among them the three ones are involved in the Van der Waals forces, whereas the
two ones involved in the hydrogen bonding are left aside at this stage. These
three studied parameters, which we call δ, ω and ε,
respectively reflect the three types of Van der Waals forces: dispersion,
orientation or polarity strictly speaking, and induction-polarizability. These
parameters have been experimentally obtained in previous studies for 121
Volatile Organic Compounds (VOC) via an original Multiplicative Matrix Analysis
(MMA) applied to a superabundant and accurate GLC data set. Then, also in
previous studies, attempts have been made to predict these parameters via a Simplified
Molecular Topology procedure (SMT). Because these last published results have
been somewhat disappointing, a promising new strategy of prediction is developed
and detailed in the present article.