QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds

Journal of Molecular Modeling

Volumn 8, Issue 9, 2002, Pages 277-289

  Dyekjær, Jane Dannow ^a   Rasmussen, Kjeld ^a   Jónsdóttir, Svava Ósk ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Alcohols; Boiling point descriptors; Polarizabilities; QSPR; Van der Waals energies

Indexed keywords

ALCOHOL DERIVATIVE; ALKANE DERIVATIVE; ETHER DERIVATIVE;

ARTICLE; CHEMICAL BINDING; COMPUTER PROGRAM; CONFORMATION; CONTROLLED STUDY; CORRELATION ANALYSIS; INTERMETHOD COMPARISON; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR MECHANICS; MOLECULAR MODEL; POLARIZATION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; TEMPERATURE;

ALCOHOLS; ALKANES; ELECTROSTATICS; ETHERS; HYDROCARBONS, CYCLIC; LINEAR MODELS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SOFTWARE;

EID: 0036972968     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-002-0096-7     Document Type: Article

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