Cycloaddition intermediates: Zwitterions or diradicals?

M. Balcells; M. Duran; A. Lledós; J. Bertrán

doi:10.1016/0166-1280(87)80056-8

Cycloaddition intermediates: Zwitterions or diradicals?

M. Balcells, M. Duran, A. Lledós, J. Bertrán

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The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character.

Idioma original	Anglès
Pàgines (de-a)	153-160
Nombre de pàgines	8
Revista	Journal of Molecular Structure: THEOCHEM
Volum	149
Número	1-2
DOIs	https://doi.org/10.1016/0166-1280(87)80056-8
Estat de la publicació	Publicada - de gen. 1987
Publicat externament	Sí

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@article{7569684559c340f8a10a205d2501a8e0,

title = "Cycloaddition intermediates: Zwitterions or diradicals?",

abstract = "The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character.",

author = "M. Balcells and M. Duran and A. Lled{\'o}s and J. Bertr{\'a}n",

year = "1987",

month = jan,

doi = "10.1016/0166-1280(87)80056-8",

language = "English",

volume = "149",

pages = "153--160",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Cycloaddition intermediates

T2 - Zwitterions or diradicals?

AU - Balcells, M.

AU - Duran, M.

AU - Lledós, A.

AU - Bertrán, J.

PY - 1987/1

Y1 - 1987/1

N2 - The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character.

AB - The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character.

UR - http://www.scopus.com/inward/record.url?scp=45949125827&partnerID=8YFLogxK

U2 - 10.1016/0166-1280(87)80056-8

DO - 10.1016/0166-1280(87)80056-8

M3 - Article

AN - SCOPUS:45949125827

SN - 0166-1280

VL - 149

SP - 153

EP - 160

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-2

ER -

Cycloaddition intermediates: Zwitterions or diradicals?

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