QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES

Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

Theoretical modeling of solubility of C60 in various organic solvents (benzene derivatives) has been carried out. The optimal descriptors calculated with simplified molecular input line entry system notation have been applied in this study. The obtained model of fullerene C60 solubility (104 molar fraction of C60 at T = 298 K) in organic solvents statistically characterized by: n = 25, r2 = 0.81, s = 3.60, F = 101 (training set) and n = 11, r2 = 0.79, s = 4.67, F = 34 (test set).

Original languageEnglish
Pages (from-to)119-122
Number of pages4
JournalChemical Physics Letters
Volume441
Issue number1-3
DOIs
Publication statusPublished - Jun 13 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

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