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EEVA (Electronic Eigenvalue): A New QSAR/QSPR Descriptor for Electronic Substituent Effects Based on Molecular Orbital Energies

 

作者: K. Tuppurainen,  

 

期刊: SAR and QSAR in Environmental Research  (Taylor Available online 1999)
卷期: Volume 10, issue 1  

页码: 39-46

 

ISSN:1062-936X

 

年代: 1999

 

DOI:10.1080/10629369908039164

 

出版商: Taylor & Francis Group

 

关键词: QSAR;QSPR;descriptor;MO energies;PLS

 

数据来源: Taylor

 

摘要:

A new descriptor of molecular structure for use in the derivation of predictive QSAR and QSPR models. EEVA, is described. EEVA (Electronic Eigen Value) is a modification of the recently proposed EVA approach, but it is based on computationally derived molecular orbital energies instead of vibrational frequencies. Like EVA, it is also invariant to alignment of the structures concerned. EEVAs performance has been tested in different applications and its predictive ability was clearly demonstrated. In particular, it seems to be suitable for ‘pure’ electronic substituent effectsi.e., for cases in which both hydrophobic and steric factors are of minor importance.

 

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