6.

Bruns R. E., Oliveira J. B. L., Ferreira M. M. C., “Similarity Transference of Atomic Polar Tensors”.  São Carlos, SP, Brazil, 09-11/12/1985: 3° Simpósio Brasileiro de Química Teórica (III SBQT) [III Brazilian Symposium of Theoretical Chemistry], Livro de Resumos [Book of Abstracts], (1985) 24. Poster.


 
 
 

 SIMILARITY TRANSFERENCE OF ATOMIC POLAR TENSORS, Roy E. Bruns, J. B.
 L. Oliveira and M. M. C. Ferreira, Instituto de Química, Universidade
 Estadual de Campinas, CP 6154, 13100 Campinas, SP.
 

 A similarity transference procedure based on the pattern recognition
 technique of SIMCA and PLS is proposed for the estimation of mole-
 cular parameters. The method is tested by calculating fluorine po-
 lar tensor elements of a reference set containing the CH3F, CH2F2,
 CF3, F2CO, 1,1-C2H2F2, cis-C2H2F2, trans-C2H2F2 and NF3 molecules.
 Comparison of the polar tensor predictions based on simple transfe-
 rence procedures normally used and the more gneeral similarity trans-
 ferences method illustrates the advantages of the latter technique.