Topological models for prediction of heat of decomposition of urea inclusion compounds containing aliphatic endocytes

Seema Thakral, A. K. Madan

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Correlation between the heat of decomposition of urea inclusion compounds containing aliphatic compounds and molecular descriptors has been investigated. Molecular connectivity index, an adjacency-based topological descriptor, Wiener's index-a distance-based topological descriptor and eccentric connectivity index-an adjacency-cum-distance based topological descriptor were employed for the present study. A dataset comprising of 44 aliphatic compounds of diverse nature was selected for the present investigation. Values of all the three topological indices for all the compounds constituting the dataset were computed using an in-house computer program. Subsequently, suitable mathematical models were developed for prediction of heat of decomposition of urea inclusion compounds using these descriptors. Retrofit analysis of the models indicated that the model based on molecular connectivity index yielded the best statistical parameters and is indeed suitable for estimation of the heat of decomposition of urea inclusion compounds (r ∼ 0.94). The results were internally cross-validated by leave-one-out procedure.

Original languageEnglish (US)
Pages (from-to)187-192
Number of pages6
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Volume60
Issue number1-2
DOIs
StatePublished - Feb 2008

Keywords

  • Eccentric connectivity index
  • Heat of decomposition
  • Molecular connectivity index
  • QSPR
  • Topological descriptors
  • Urea inclusion compounds
  • Wiener's index

Fingerprint

Dive into the research topics of 'Topological models for prediction of heat of decomposition of urea inclusion compounds containing aliphatic endocytes'. Together they form a unique fingerprint.

Cite this