Chemical bonding in the hexamethylbenzene–SO                         2+                          dication

Lisa Pecher; Sudip Pan; Gernot Frenking

doi:10.1007/s00214-019-2434-1

Chemical bonding in the hexamethylbenzene–SO ²⁺ dication

Lisa Pecher, Sudip Pan, Gernot Frenking

University of Marburg

科研成果: 期刊稿件 › 文章 › 同行评审

18 引用（Scopus）

摘要

A thorough bonding analysis is performed on the dication [C ₆ (CH ₃ ) ₆ SO] ²⁺ . The results show that the molecule is best described in terms of covalent interactions between the cations C ₆ (CH3) ₆ ⁺ and SO ⁺ , whereby the bonding consists of two dominating contributions. The strongest bonding comes from dative interaction from the HOMO of C ₆ (CH ₃ ) ₆ ⁺ to the LUMO of SO ⁺ , which has overall σ symmetry. The second significant component is due to electron-sharing bonding between the singly occupied orbitals of the two fragments. The bonding situation may be sketched with the formula [C6(CH)6-→SO]2+. The bare dication is thermodynamically unstable with regard to dissociation into two cations. It is kinetically stable due to the activation barrier, and it is further stabilized by counterions.

源语言	英语
文章编号	47
期刊	Theoretical Chemistry Accounts
卷	138
期	3
DOI	https://doi.org/10.1007/s00214-019-2434-1
出版状态	已出版 - 1 3月 2019
已对外发布	是

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title = " Chemical bonding in the hexamethylbenzene–SO 2+ dication ",

abstract = " A thorough bonding analysis is performed on the dication [C 6 (CH 3 ) 6 SO] 2+ . The results show that the molecule is best described in terms of covalent interactions between the cations C 6 (CH3) 6 + and SO + , whereby the bonding consists of two dominating contributions. The strongest bonding comes from dative interaction from the HOMO of C 6 (CH 3 ) 6 + to the LUMO of SO + , which has overall σ symmetry. The second significant component is due to electron-sharing bonding between the singly occupied orbitals of the two fragments. The bonding situation may be sketched with the formula [C6(CH)6-→SO]2+. The bare dication is thermodynamically unstable with regard to dissociation into two cations. It is kinetically stable due to the activation barrier, and it is further stabilized by counterions.",

keywords = "Bonding analysis, Density functional theory, Oxidation state, Small-molecule activation, Sulfur chemistry",

author = "Lisa Pecher and Sudip Pan and Gernot Frenking",

note = "Publisher Copyright: {\textcopyright} 2019, Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2019",

month = mar,

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doi = "10.1007/s00214-019-2434-1",

language = "英语",

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AU - Pecher, Lisa

AU - Pan, Sudip

AU - Frenking, Gernot

PY - 2019/3/1

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N2 - A thorough bonding analysis is performed on the dication [C 6 (CH 3 ) 6 SO] 2+ . The results show that the molecule is best described in terms of covalent interactions between the cations C 6 (CH3) 6 + and SO + , whereby the bonding consists of two dominating contributions. The strongest bonding comes from dative interaction from the HOMO of C 6 (CH 3 ) 6 + to the LUMO of SO + , which has overall σ symmetry. The second significant component is due to electron-sharing bonding between the singly occupied orbitals of the two fragments. The bonding situation may be sketched with the formula [C6(CH)6-→SO]2+. The bare dication is thermodynamically unstable with regard to dissociation into two cations. It is kinetically stable due to the activation barrier, and it is further stabilized by counterions.

AB - A thorough bonding analysis is performed on the dication [C 6 (CH 3 ) 6 SO] 2+ . The results show that the molecule is best described in terms of covalent interactions between the cations C 6 (CH3) 6 + and SO + , whereby the bonding consists of two dominating contributions. The strongest bonding comes from dative interaction from the HOMO of C 6 (CH 3 ) 6 + to the LUMO of SO + , which has overall σ symmetry. The second significant component is due to electron-sharing bonding between the singly occupied orbitals of the two fragments. The bonding situation may be sketched with the formula [C6(CH)6-→SO]2+. The bare dication is thermodynamically unstable with regard to dissociation into two cations. It is kinetically stable due to the activation barrier, and it is further stabilized by counterions.

KW - Bonding analysis

KW - Density functional theory

KW - Oxidation state

KW - Small-molecule activation

KW - Sulfur chemistry

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DO - 10.1007/s00214-019-2434-1

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Chemical bonding in the hexamethylbenzene–SO 2+ dication

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Chemical bonding in the hexamethylbenzene–SO ²⁺ dication