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Theoretical Studies on Structures and Electronic State of Alkyl-Substituted Ethyl Cations
Joint Authors
Nakayasu, Ken
Yamaguchi, Tatsuaki
Shibata, Mitsuhiro
Shimasaki, Toshiaki
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-08-12
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
This paper describes the gas phase structural details for a series of alkyl-substituted ethyl cations 1–11 by mainly natural bond orbital (NBO) analysis.
For the simplest ethyl cation, two kinds of optimized structures (nonclassical 1 and classical 2) were found to have minima on the potential surface, and the nonclassical 1 was more stable than the corresponding classical 2 by 1.19 kcal/moL at Møller-Plesset (MP) level calculations in the gas phase.
The calculated values of Wiberg’s bond index revealed that the central ethylic C1–C2 bonds of the nonclassical cations 1, 6, 7, and 10 have 1.10–1.46 bond multiplicities.
The compliance constant (Cii) values indicated that the cation center C1 of nonclassical 2-butyl cation 6 (0.209 Å/mdyn) acquires stronger hyperconjugative stabilization from C2–R3 (C–H) bond than that of the nonclassical ethyl cation 1 (0.388 Å/mdyn).
Moreover, the gas phase stabilities for the alkyl-substituted ethyl cations 1–11 were also estimated by the hydride affinities based on isodesmic equations.
American Psychological Association (APA)
Shimasaki, Toshiaki& Nakayasu, Ken& Shibata, Mitsuhiro& Yamaguchi, Tatsuaki. 2013. Theoretical Studies on Structures and Electronic State of Alkyl-Substituted Ethyl Cations. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-469631
Modern Language Association (MLA)
Shimasaki, Toshiaki…[et al.]. Theoretical Studies on Structures and Electronic State of Alkyl-Substituted Ethyl Cations. Journal of Chemistry No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-469631
American Medical Association (AMA)
Shimasaki, Toshiaki& Nakayasu, Ken& Shibata, Mitsuhiro& Yamaguchi, Tatsuaki. Theoretical Studies on Structures and Electronic State of Alkyl-Substituted Ethyl Cations. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-469631
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-469631