On Use of the Variable Zagreb vM2 Index in QSPR Boiling Points of Benzenoid Hydrocarbons 英文参考文献.docVIP

Molecules 2004, 9, 1208-1221 molecules ISSN 1420-3049 On Use of the Variable Zagreb M2 Index in QSPR: Boiling v Points of Benzenoid Hydrocarbons Sonja Nikoli? *, Ante Mili?evi? , Nenad Trinajsti? and Albin Juri? 1, 1 1 2 1 2 The Rugjer Bo?kovi? Institute, Bijeni?ka 54, P.O.B. 180, HR-10002 Zagreb, Croatia Department of Chemistry, Agricultural Institute, HR-43260 Kri?evci, Croatia *Author to whom correspondence should be addressed. E-mail address: sonja@irb.hr Received: 2 June 2004; in revised form 23 August 2004 / Accepted: 25 August 2004 / Published: 31 December 2004 Abstract: The variable Zagreb boiling point modeling of benzenoid hydrocarbons. The linear model obtained (the standard error of estimate for the fit model Sfit=6.8 C) is much better than the corresponding model based on the original Zagreb M2 index (Sfit=16.4 the model based on the variable vertex-connectivity index ( Sfit=6.8 v M2 index is introduced and applied to the structure- o o C). Surprisingly, o C) is comparable to the model based on vM2 index. A comparative study with models based on the vertex- connectivity index, edge-connectivity index and several distance indices favours models based on the variable Zagreb M2 index and variable vertex-connectivity index. v However, the multivariate regression with two-, three- and four-descriptors gives improved models, the best being the model with four-descriptors (but vM index is not 2 C, though the four-descriptor model contaning 2 index is among them) with Sfit=5 o v M only slightly inferior (Sfit=5.3 o C). Keywords: Zagreb M2 index, variable Zagreb M2 index, QSPR modeling, benzenoid v hydrocarbons, variable connectivity index, distance indices Introduction The concept of