Zobrazeno 1 - 10
of 36
pro vyhledávání: '"FMO theory"'
Akademický článek
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Autor:
Valdemar Lacerda Júnior, Kleber Thiago de Oliveira, Rodrigo Costa e Silva, Mauricio Gomes Constantino, Gil Valdo José da Silva
Publikováno v:
Química Nova, Vol 30, Iss 3, Pp 727-730 (2007)
A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of
Externí odkaz:
https://doaj.org/article/e25dd148fbf44665a4cfc6f710c5f855
Publikováno v:
Química Nova, Vol 26, Iss 6, Pp 957-959 (2003)
A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent,
Externí odkaz:
https://doaj.org/article/e3f6c2ec7fc3405f9cd0be7d9f17f9b4
Publikováno v:
Química Nova, Vol 26, Iss 6, Pp 957-959 (2003)
A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent,
Externí odkaz:
https://doaj.org/article/38c04be7110c4d26bd6db284f5b080b4
The analysis of the global electrophilicity indexes of some substituted thiophene-1,1- dioxides shows that these species act as potential electrophiles in polar Diels – Alder reactions with diene systems. The chemo- and regioselectivity of these cy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd04a9737d48bcc8d43cba085c7f69cd
http://dspace.univ-tlemcen.dz/handle/112/1872
http://dspace.univ-tlemcen.dz/handle/112/1872
Akademický článek
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Autor:
Lacerda Júnior, Valdemar, Oliveira, Kleber Thiago de, Silva, Rodrigo Costa e, Constantino, Mauricio Gomes, Silva, Gil Valdo José da
Publikováno v:
Química Nova, Volume: 30, Issue: 3, Pages: 727-730, Published: JUN 2007
A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______608::21dad285cf075815709fa4278e43761d
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038&lng=en&tlng=en
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038&lng=en&tlng=en
Autor:
Gil Valdo José da Silva, Rodrigo Costa e Silva, Mauricio Gomes Constantino, Kleber T. de Oliveira, Valdemar Lacerda Júnior
Publikováno v:
Química Nova v.30 n.3 2007
Química Nova
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
Química Nova
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d03f6de55d3e71a96038203ab2d31a47
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038
Publikováno v:
Química Nova, Volume: 26, Issue: 6, Pages: 957-959, Published: DEC 2003
A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______608::2c17a36dfb7878706a71b7dae091160a
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031&lng=en&tlng=en
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031&lng=en&tlng=en
Akademický článek
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