том 205 издание 6 страницы 529-534

Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima?

Тип публикацииJournal Article
Дата публикации1993-04-01
scimago Q2
wos Q2
БС2
SJR0.546
CiteScore5.9
Impact factor3.1
ISSN00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
While the C 4v pyramidal structures of the cyclobutadiene-CO and cyclobutadiene-NO + complexes are second-order saddle points rather than minima, the pyramidal C 4v cyclobutadiene-CS complex is a minimum due to stronger interactions of the e π * orbitals of the CS fragment with the cyclobutadiene e g π-orbitals. However, the isomerization barrier of this complex into bicyclo[2.1.0]pententhione, only 0.5 kcal/mol at MP2/6–31G * //MP2/6–31G * +ZPE(HF/6–31G * ), disappears at higher levels. This C 4v C 4 H 4 CS complex is unlikely to be a viable candidate for experimental observation as an isolated entity.
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Glukhovtsev M. N. et al. Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima? // Chemical Physics Letters. 1993. Vol. 205. No. 6. pp. 529-534.
ГОСТ со всеми авторами (до 50) Скопировать
Glukhovtsev M. N., Schleyer P. V. R., Van E Hommes N. J. R., Minkin V. I. Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima? // Chemical Physics Letters. 1993. Vol. 205. No. 6. pp. 529-534.
RIS |
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TY - JOUR
DO - 10.1016/0009-2614(93)80008-D
UR - https://doi.org/10.1016/0009-2614(93)80008-D
TI - Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima?
T2 - Chemical Physics Letters
AU - Glukhovtsev, Mikhail N
AU - Schleyer, Paul Von R
AU - Van E Hommes, Nicolaas J R
AU - Minkin, V. I.
PY - 1993
DA - 1993/04/01
PB - Elsevier
SP - 529-534
IS - 6
VL - 205
SN - 0009-2614
SN - 1873-4448
ER -
BibTex |
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@article{1993_Glukhovtsev,
author = {Mikhail N Glukhovtsev and Paul Von R Schleyer and Nicolaas J R Van E Hommes and V. I. Minkin},
title = {Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima?},
journal = {Chemical Physics Letters},
year = {1993},
volume = {205},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016/0009-2614(93)80008-D},
number = {6},
pages = {529--534},
doi = {10.1016/0009-2614(93)80008-D}
}
MLA
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Glukhovtsev, Mikhail N., et al. “Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima?.” Chemical Physics Letters, vol. 205, no. 6, Apr. 1993, pp. 529-534. https://doi.org/10.1016/0009-2614(93)80008-D.