QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids.
In an attempt to develop predictive tools for the determination of new ionic liquid solvents, QSPR models for the melting points of 126 structurally diverse pyridinium bromides in the temperature range 30-200 degrees C were developed with the CODESSA program. Six- and two-descriptor equations with squared correlation coefficients (R(2)) of 0.788 and 0.713, respectively, are reported for the melting temperatures. The models illustrate the importance of information content indices, total entropy, and the average nucleophilic reactivity index for an N atom.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 11720, Gainesville, Florida 32611-7200, USA. katritzky@chem.ufl.edu
Lomaka
Andre
A
Petrukhin
Ruslan
R
Jain
Ritu
R
Karelson
Mati
M
Visser
Ann E
AE
Rogers
Robin D
RD