New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

Alejandro Vásquez-Espinal; Ricardo Pino-Rios; Luis Alvarez-Thon; Walter A. Rabanal-León; Juan J. Torres-Vega; Ramiro Arratia-Perez; William Tiznado

doi:10.1021/acs.jpclett.5b01816

New Insights into Re₃(μ-Cl)₃Cl₆ Aromaticity. Evidence of σ- and π-Diatropicity

Alejandro Vásquez-Espinal
, Ricardo Pino-Rios
, Luis Alvarez-Thon
, Walter A. Rabanal-León
, Juan J. Torres-Vega
, Ramiro Arratia-Perez
, William Tiznado

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

20 Scopus citations

Abstract

We have theoretically evaluated the behavior of the Re₃(μ-Cl)₃Cl₆ cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re₃(μ-Cl)₃ plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (B^ind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

Original language	English
Pages (from-to)	4326-4330
Number of pages	5
Journal	Journal of Physical Chemistry Letters
Volume	6
Issue number	21
DOIs	https://doi.org/10.1021/acs.jpclett.5b01816
State	Published - 7 Oct 2015
Externally published	Yes

Keywords

aromaticity
chemical bonding
current density
magnetic shielding
transition-metal clusters

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10.1021/acs.jpclett.5b01816

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title = "New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity",

abstract = "We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.",

keywords = "aromaticity, chemical bonding, current density, magnetic shielding, transition-metal clusters",

author = "Alejandro V{\'a}squez-Espinal and Ricardo Pino-Rios and Luis Alvarez-Thon and Rabanal-Le{\'o}n, \{Walter A.\} and Torres-Vega, \{Juan J.\} and Ramiro Arratia-Perez and William Tiznado",

note = "Publisher Copyright: {\textcopyright} 2015 American Chemical Society.",

year = "2015",

month = oct,

day = "7",

doi = "10.1021/acs.jpclett.5b01816",

language = "English",

volume = "6",

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journal = "Journal of Physical Chemistry Letters",

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T1 - New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

AU - Vásquez-Espinal, Alejandro

AU - Pino-Rios, Ricardo

AU - Alvarez-Thon, Luis

AU - Rabanal-León, Walter A.

AU - Torres-Vega, Juan J.

AU - Arratia-Perez, Ramiro

AU - Tiznado, William

PY - 2015/10/7

Y1 - 2015/10/7

N2 - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

AB - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

KW - aromaticity

KW - chemical bonding

KW - current density

KW - magnetic shielding

KW - transition-metal clusters

UR - https://www.scopus.com/pages/publications/84946542529

U2 - 10.1021/acs.jpclett.5b01816

DO - 10.1021/acs.jpclett.5b01816

M3 - Article

AN - SCOPUS:84946542529

SN - 1948-7185

VL - 6

SP - 4326

EP - 4330

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 21

ER -

New Insights into Re₃(μ-Cl)₃Cl₆ Aromaticity. Evidence of σ- and π-Diatropicity

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Keywords

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