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

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

5 Scopus citations

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.

Original language	English (US)
Article number	137912
Journal	Chemical Physics Letters
Volume	758
DOIs	https://doi.org/10.1016/j.cplett.2020.137912
State	Published - Nov 2020
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2020.137912

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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",

}

TY - JOUR

T1 - A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications

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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U2 - 10.1016/j.cplett.2020.137912

DO - 10.1016/j.cplett.2020.137912

M3 - Research Article

AN - SCOPUS:85090008984

SN - 0009-2614

VL - 758

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137912

ER -

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

Abstract

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