TY - JOUR
T1 - Topological models for prediction of heat of decomposition of urea inclusion compounds containing aliphatic endocytes
AU - Thakral, Seema
AU - Madan, A. K.
PY - 2008/2/1
Y1 - 2008/2/1
N2 - 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.
AB - 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.
KW - Eccentric connectivity index
KW - Heat of decomposition
KW - Molecular connectivity index
KW - QSPR
KW - Topological descriptors
KW - Urea inclusion compounds
KW - Wiener's index
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U2 - 10.1007/s10847-007-9345-9
DO - 10.1007/s10847-007-9345-9
M3 - Article
AN - SCOPUS:38349155787
SN - 0923-0750
VL - 60
SP - 187
EP - 192
JO - Journal of Inclusion Phenomena and Macrocyclic Chemistry
JF - Journal of Inclusion Phenomena and Macrocyclic Chemistry
IS - 1-2
ER -