A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications

Paul Pozo-Guerron; Luis E. Seijas; Jose Luis Burgos; Luis Rincon; F. Javier Torres; Jose R. Mora; Cesar Zambrano; Rafael Almeida

doi:10.1016/j.cplett.2020.137912

A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications

Paul Pozo-Guerron, Luis E. Seijas, Jose Luis Burgos, Luis Rincon, F. Javier Torres, Jose R. Mora, Cesar Zambrano, Rafael Almeida

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Resumen

The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications was investigated using the Atoms in Molecules (AIM's analysis) and the electron localization function (ELF) analysis. The following conclusions were reached from the AIM analysis: (i) six bond critical points linked to the apical carbon atom were found; (ii) at the equilibrium geometry, no cage critical point was observed; and (iii) Bader's charges are consistent with a cyclopentadiene cation linked to a [C-R]⁺ fragment. The topological analysis of the ELF shows a near ring basin between the apical carbon and the pentadiene ring.

Idioma original	Inglés estadounidense
Número de artículo	137912
Publicación	Chemical Physics Letters
Volumen	758
DOI	https://doi.org/10.1016/j.cplett.2020.137912
Estado	Publicada - nov. 2020
Publicado de forma externa	Sí

Áreas temáticas de ASJC Scopus

Física y Astronomía General
Química física y teórica

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@article{9aededa3b8b24c0287cd39e9fc5b5392,

title = "A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications",

abstract = "The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications was investigated using the Atoms in Molecules (AIM's analysis) and the electron localization function (ELF) analysis. The following conclusions were reached from the AIM analysis: (i) six bond critical points linked to the apical carbon atom were found; (ii) at the equilibrium geometry, no cage critical point was observed; and (iii) Bader's charges are consistent with a cyclopentadiene cation linked to a [C-R]+ fragment. The topological analysis of the ELF shows a near ring basin between the apical carbon and the pentadiene ring.",

author = "Paul Pozo-Guerron and Seijas, {Luis E.} and Burgos, {Jose Luis} and Luis Rincon and Torres, {F. Javier} and Mora, {Jose R.} and Cesar Zambrano and Rafael Almeida",

note = "Funding Information: This work has been performed by employing the resources of the USFQ's High Performance Computing system (HPC-USFQ). The authors would like to thank to 2019 USFQ's collaboration grants and Poli-grants program for financial support. Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = nov,

doi = "10.1016/j.cplett.2020.137912",

language = "English (US)",

volume = "758",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

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AU - Pozo-Guerron, Paul

AU - Seijas, Luis E.

AU - Burgos, Jose Luis

AU - Rincon, Luis

AU - Torres, F. Javier

AU - Mora, Jose R.

AU - Zambrano, Cesar

AU - Almeida, Rafael

N1 - Funding Information: This work has been performed by employing the resources of the USFQ's High Performance Computing system (HPC-USFQ). The authors would like to thank to 2019 USFQ's collaboration grants and Poli-grants program for financial support. Publisher Copyright: © 2020 Elsevier B.V.

PY - 2020/11

Y1 - 2020/11

N2 - The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications was investigated using the Atoms in Molecules (AIM's analysis) and the electron localization function (ELF) analysis. The following conclusions were reached from the AIM analysis: (i) six bond critical points linked to the apical carbon atom were found; (ii) at the equilibrium geometry, no cage critical point was observed; and (iii) Bader's charges are consistent with a cyclopentadiene cation linked to a [C-R]+ fragment. The topological analysis of the ELF shows a near ring basin between the apical carbon and the pentadiene ring.

AB - The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications was investigated using the Atoms in Molecules (AIM's analysis) and the electron localization function (ELF) analysis. The following conclusions were reached from the AIM analysis: (i) six bond critical points linked to the apical carbon atom were found; (ii) at the equilibrium geometry, no cage critical point was observed; and (iii) Bader's charges are consistent with a cyclopentadiene cation linked to a [C-R]+ fragment. The topological analysis of the ELF shows a near ring basin between the apical carbon and the pentadiene ring.

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VL - 758

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications

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