A theoretical study of benzene protonation

Tomás Sordo; Juan Bertrán; Enric Canadell

doi:10.1039/P29790001486

A theoretical study of benzene protonation

Tomás Sordo, Juan Bertrán, Enric Canadell

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

24 Citations (Scopus)

Abstract

The structures of σ and π complexes of C<inf>6</inf>H <inf>7</inf><sup>+</sup> are examined by both MINDO/3 and ab initio methods. The crucial role played by full optimization of the geometry is established. From the examination of the potential energy surface it appears that there are two different channels for benzene protonation, one through the π complex, and the other leading directly to the σ complex. The π complex may be considered to be a transition state for the intramolecular isomerization of the σ complex.

Original language	English
Pages (from-to)	1486-1489
Journal	Journal of the Chemical Society, Perkin Transactions 2 (2001)
Volume	0
Issue number	11
DOIs	https://doi.org/10.1039/P29790001486
Publication status	Published - 1 Jan 1979

Access to Document

10.1039/P29790001486

Cite this

@article{d6cee3614bb248da8ddbea4e019f25f9,

title = "A theoretical study of benzene protonation",

abstract = "The structures of σ and π complexes of C6H 7+ are examined by both MINDO/3 and ab initio methods. The crucial role played by full optimization of the geometry is established. From the examination of the potential energy surface it appears that there are two different channels for benzene protonation, one through the π complex, and the other leading directly to the σ complex. The π complex may be considered to be a transition state for the intramolecular isomerization of the σ complex.",

author = "Tom{\'a}s Sordo and Juan Bertr{\'a}n and Enric Canadell",

year = "1979",

month = jan,

day = "1",

doi = "10.1039/P29790001486",

language = "English",

volume = "0",

pages = "1486--1489",

journal = "Journal of the Chemical Society, Perkin Transactions 2 (2001)",

issn = "1472-779X",

number = "11",

}

TY - JOUR

T1 - A theoretical study of benzene protonation

AU - Sordo, Tomás

AU - Bertrán, Juan

AU - Canadell, Enric

PY - 1979/1/1

Y1 - 1979/1/1

N2 - The structures of σ and π complexes of C6H 7+ are examined by both MINDO/3 and ab initio methods. The crucial role played by full optimization of the geometry is established. From the examination of the potential energy surface it appears that there are two different channels for benzene protonation, one through the π complex, and the other leading directly to the σ complex. The π complex may be considered to be a transition state for the intramolecular isomerization of the σ complex.

AB - The structures of σ and π complexes of C6H 7+ are examined by both MINDO/3 and ab initio methods. The crucial role played by full optimization of the geometry is established. From the examination of the potential energy surface it appears that there are two different channels for benzene protonation, one through the π complex, and the other leading directly to the σ complex. The π complex may be considered to be a transition state for the intramolecular isomerization of the σ complex.

UR - https://www.scopus.com/pages/publications/37049094295

U2 - 10.1039/P29790001486

DO - 10.1039/P29790001486

M3 - Article

SN - 1472-779X

VL - 0

SP - 1486

EP - 1489

JO - Journal of the Chemical Society, Perkin Transactions 2 (2001)

JF - Journal of the Chemical Society, Perkin Transactions 2 (2001)

IS - 11

ER -

A theoretical study of benzene protonation

Abstract

Access to Document

Other files and links

Fingerprint

Cite this