Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities
The chemometric technique Two Level Factorial Design was used to evaluate the principal and interaction effects of wave function modifications on calculated energy differences (DE) between the cis and trans isomers of 1,2-dihaloethylenes, C2H2X2 (X=F and Cl). The factorial profile of DE is quite dif...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2000-01-01
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| Series: | Journal of the Brazilian Chemical Society |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000300003 |
| _version_ | 1818081866366844928 |
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| author | Silva João Bosco P. da |
| author_facet | Silva João Bosco P. da |
| author_sort | Silva João Bosco P. da |
| collection | DOAJ |
| description | The chemometric technique Two Level Factorial Design was used to evaluate the principal and interaction effects of wave function modifications on calculated energy differences (DE) between the cis and trans isomers of 1,2-dihaloethylenes, C2H2X2 (X=F and Cl). The factorial profile of DE is quite different for these systems. The addition of polarization and diffuse functions to the basis set have the largest effects in describing cis 1,2-difluoroethylene as the most stable isomer. In contrast electronic correlation, at the MP2 level, and the inclusion of polarization functions in the basis set have the largest effects in describing the cis form as the most stable one in the 1,2-dichloroethylenes. In both systems the interaction effects are smaller than the principal effects. |
| first_indexed | 2024-12-10T19:13:01Z |
| format | Article |
| id | doaj.art-385f3d73ef9d4176a4a9543ca3a0fe55 |
| institution | Directory Open Access Journal |
| issn | 0103-5053 |
| language | English |
| last_indexed | 2024-12-10T19:13:01Z |
| publishDate | 2000-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Journal of the Brazilian Chemical Society |
| spelling | doaj.art-385f3d73ef9d4176a4a9543ca3a0fe552022-12-22T01:36:39ZengSociedade Brasileira de QuímicaJournal of the Brazilian Chemical Society0103-50532000-01-01113219223Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilitiesSilva João Bosco P. daThe chemometric technique Two Level Factorial Design was used to evaluate the principal and interaction effects of wave function modifications on calculated energy differences (DE) between the cis and trans isomers of 1,2-dihaloethylenes, C2H2X2 (X=F and Cl). The factorial profile of DE is quite different for these systems. The addition of polarization and diffuse functions to the basis set have the largest effects in describing cis 1,2-difluoroethylene as the most stable isomer. In contrast electronic correlation, at the MP2 level, and the inclusion of polarization functions in the basis set have the largest effects in describing the cis form as the most stable one in the 1,2-dichloroethylenes. In both systems the interaction effects are smaller than the principal effects.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000300003factorial designab initioisomers stability1,2-dihaloethylenes |
| spellingShingle | Silva João Bosco P. da Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities Journal of the Brazilian Chemical Society factorial design ab initio isomers stability 1,2-dihaloethylenes |
| title | Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities |
| title_full | Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities |
| title_fullStr | Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities |
| title_full_unstemmed | Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities |
| title_short | Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities |
| title_sort | application of factorial design for the ab initio study of cis and trans 1 2 dihaloethylene stabilities |
| topic | factorial design ab initio isomers stability 1,2-dihaloethylenes |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000300003 |
| work_keys_str_mv | AT silvajoaoboscopda applicationoffactorialdesignfortheabinitiostudyofcisandtrans12dihaloethylenestabilities |