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A CNDO/2 calculation on a complex between ethylene and chlorine
Тип публикации: Journal Article
Дата публикации: 1972-01-01
scimago Q3
wos Q4
БС3
SJR: 0.298
CiteScore: 2.8
Impact factor: 1.5
ISSN: 1432881X, 14322234
Physical and Theoretical Chemistry
Chiropractics
Краткое описание
CNDO/2 calculations have been carried out for an ethylene chlorine complex, with the halogen orthogonal or parallel to the C-C bond. For comparison similar calculations were also carried out for ethylene and fluorine. The results are compared to estimates from experiments on related complexes and from Mulliken's resonance theory. It is concluded that the CNDO/2 calculations grossly overestimate the ethylene-chlorine interaction in particular if d-orbitals on chlorine are included in the AO-basis. The explanation for this may be the too high d-orbital exponent used here and the wrong asymptotic behaviour of the Slater orbitals.
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ГОСТ
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Nelander B. A CNDO/2 calculation on a complex between ethylene and chlorine // Theoretical Chemistry Accounts. 1972. Vol. 25. No. 4. pp. 382-390.
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Nelander B. A CNDO/2 calculation on a complex between ethylene and chlorine // Theoretical Chemistry Accounts. 1972. Vol. 25. No. 4. pp. 382-390.
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RIS
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TY - JOUR
DO - 10.1007/bf00526570
UR - https://doi.org/10.1007/bf00526570
TI - A CNDO/2 calculation on a complex between ethylene and chlorine
T2 - Theoretical Chemistry Accounts
AU - Nelander, Bengt
PY - 1972
DA - 1972/01/01
PB - Springer Nature
SP - 382-390
IS - 4
VL - 25
SN - 1432-881X
SN - 1432-2234
ER -
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BibTex (до 50 авторов)
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@article{1972_Nelander,
author = {Bengt Nelander},
title = {A CNDO/2 calculation on a complex between ethylene and chlorine},
journal = {Theoretical Chemistry Accounts},
year = {1972},
volume = {25},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1007/bf00526570},
number = {4},
pages = {382--390},
doi = {10.1007/bf00526570}
}
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MLA
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Nelander, Bengt. “A CNDO/2 calculation on a complex between ethylene and chlorine.” Theoretical Chemistry Accounts, vol. 25, no. 4, Jan. 1972, pp. 382-390. https://doi.org/10.1007/bf00526570.