Electronic structure of phenyl cation by MC SCF ab initio calculations
Тип публикации: Journal Article
Дата публикации: 1988-12-01
scimago Q2
wos Q2
БС2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
In order to investigate the mechanistic aspects of gas-phase ion-molecule reactions of phenyl cation, C 6 H 5 + , formed by nuclear decay of tritiated benzene, with nucleophilic species, the electronic structure of this ion has been examined by ab initio methods. In particular, SCF and MC SCF calculations have been performed on the two most stable electronic states of phenyl cation, 1 A 1 and 3 B 1 . The results obtained indicate that 1 A 1 is the ground electronic state, 3 B 1 being ≈ 5 (15) kcal mol −1 higher in the 6-31G*//STO-3G (4-31G//STO-3G) MC SCF level of calculation.
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ГОСТ
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Bernardi F. et al. Electronic structure of phenyl cation by MC SCF ab initio calculations // Chemical Physics Letters. 1988. Vol. 153. No. 4. pp. 309-312.
ГОСТ со всеми авторами (до 50)
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Bernardi F., Grandinetti F., Guarino A., ROBB M. L. Electronic structure of phenyl cation by MC SCF ab initio calculations // Chemical Physics Letters. 1988. Vol. 153. No. 4. pp. 309-312.
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TY - JOUR
DO - 10.1016/0009-2614(88)80146-5
UR - https://doi.org/10.1016/0009-2614(88)80146-5
TI - Electronic structure of phenyl cation by MC SCF ab initio calculations
T2 - Chemical Physics Letters
AU - Bernardi, F.
AU - Grandinetti, Felice
AU - Guarino, Alfredo
AU - ROBB, MERLIN L.
PY - 1988
DA - 1988/12/01
PB - Elsevier
SP - 309-312
IS - 4
VL - 153
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (до 50 авторов)
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@article{1988_Bernardi,
author = {F. Bernardi and Felice Grandinetti and Alfredo Guarino and MERLIN L. ROBB},
title = {Electronic structure of phenyl cation by MC SCF ab initio calculations},
journal = {Chemical Physics Letters},
year = {1988},
volume = {153},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/0009-2614(88)80146-5},
number = {4},
pages = {309--312},
doi = {10.1016/0009-2614(88)80146-5}
}
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MLA
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Bernardi, F., et al. “Electronic structure of phenyl cation by MC SCF ab initio calculations.” Chemical Physics Letters, vol. 153, no. 4, Dec. 1988, pp. 309-312. https://doi.org/10.1016/0009-2614(88)80146-5.