QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds.
Values for nine descriptors for QSPR (quantitative structure-property relationships) modeling of physical properties of 96 alkanes, alcohols, ethers, diols, triols and cyclic alkanes and alcohols in conjunction with the program Codessa are presented. The descriptors are Boltzmann-averaged by selection of the most relevant conformers out of a set of possible molecular conformers generated by a systematic scheme presented in this paper. Six of these descriptors are calculated with molecular mechanics and three with quantum chemical methods. Especially interesting descriptors are the relative van der Waals energies and the molecular polarizabilities, which correlate very well with boiling points. Five more simple descriptors that only depend on the molecular constitutional formula are also discussed briefly.
Dyekjaer
Jane
J
Department of Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
Rasmussen
Kjeld
K
Jónsdóttir
Svava
S
D000438:Alcohols / Q000737:chemistry*; D000473:Alkanes / Q000737:chemistry*; D004987:Ethers / Q000737:chemistry*; D006844:Hydrocarbons, Cyclic / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012984:Software; D055672:Static Electricity
D000438:Alcohols; D000473:Alkanes; D004987:Ethers; D006844:Hydrocarbons, Cyclic