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Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules: Excited State Photochemical Reaction Path from Benzene to Benzvalene

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Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules : Excited State Photochemical Reaction Path from Benzene to Benzvalene. / Malcomson, Thomas; Azizi, Alireza; Momen, Roya; Xu, Tianlv; Kirk, Steven R.; Paterson, Martin J.; Jenkins, Samantha.

In: Journal of Physical Chemistry A, Vol. 123, No. 38, 26.09.2019, p. 8254-8264.

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Malcomson, Thomas ; Azizi, Alireza ; Momen, Roya ; Xu, Tianlv ; Kirk, Steven R. ; Paterson, Martin J. ; Jenkins, Samantha. / Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules : Excited State Photochemical Reaction Path from Benzene to Benzvalene. In: Journal of Physical Chemistry A. 2019 ; Vol. 123, No. 38. pp. 8254-8264.

Bibtex

@article{26980d962ab4402b8d1cd071c286aa84,
title = "Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules: Excited State Photochemical Reaction Path from Benzene to Benzvalene",
abstract = "In this investigation, we considered both the scalar and 3-D vector-based measures of bonding using next generation quantum theory of atoms in molecules (QTAIM), constructed from the preferred direction of electronic charge density accumulation, to better understand the photochemical reaction associated with of the formation of benzvalene from benzene. The formation of benzvalene from benzene resulted in two additional C–C bonds forming compared with the benzene. The creation of the additional C–C bonds was explained in terms of an increasing the favorability of the reaction process by maximizing the bonding density. The topological instability of the benzvalene structure was determined using the scalar and vector-based measures to explain the short chemical half-life of benzvalene in terms of the competition between the formation of unstable new C–C bonding that also destabilizes nearest neighbor C–C bonds. The explosive character of benzvalene is indicated by the unusual tendency of the C–C bonds to rupture as easily as weak bonding. The topological instability of the short strong C–C bonds was explained by the existence of measures from conventional and next generation QTAIM that previously have only been observed in weak interactions; such measures included twisted 3-D bonding descriptors.",
author = "Thomas Malcomson and Alireza Azizi and Roya Momen and Tianlv Xu and Kirk, {Steven R.} and Paterson, {Martin J.} and Samantha Jenkins",
year = "2019",
month = sep
day = "26",
doi = "10.1021/acs.jpca.9b07519",
language = "English",
volume = "123",
pages = "8254--8264",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "38",

}

RIS

TY - JOUR

T1 - Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules

T2 - Excited State Photochemical Reaction Path from Benzene to Benzvalene

AU - Malcomson, Thomas

AU - Azizi, Alireza

AU - Momen, Roya

AU - Xu, Tianlv

AU - Kirk, Steven R.

AU - Paterson, Martin J.

AU - Jenkins, Samantha

PY - 2019/9/26

Y1 - 2019/9/26

N2 - In this investigation, we considered both the scalar and 3-D vector-based measures of bonding using next generation quantum theory of atoms in molecules (QTAIM), constructed from the preferred direction of electronic charge density accumulation, to better understand the photochemical reaction associated with of the formation of benzvalene from benzene. The formation of benzvalene from benzene resulted in two additional C–C bonds forming compared with the benzene. The creation of the additional C–C bonds was explained in terms of an increasing the favorability of the reaction process by maximizing the bonding density. The topological instability of the benzvalene structure was determined using the scalar and vector-based measures to explain the short chemical half-life of benzvalene in terms of the competition between the formation of unstable new C–C bonding that also destabilizes nearest neighbor C–C bonds. The explosive character of benzvalene is indicated by the unusual tendency of the C–C bonds to rupture as easily as weak bonding. The topological instability of the short strong C–C bonds was explained by the existence of measures from conventional and next generation QTAIM that previously have only been observed in weak interactions; such measures included twisted 3-D bonding descriptors.

AB - In this investigation, we considered both the scalar and 3-D vector-based measures of bonding using next generation quantum theory of atoms in molecules (QTAIM), constructed from the preferred direction of electronic charge density accumulation, to better understand the photochemical reaction associated with of the formation of benzvalene from benzene. The formation of benzvalene from benzene resulted in two additional C–C bonds forming compared with the benzene. The creation of the additional C–C bonds was explained in terms of an increasing the favorability of the reaction process by maximizing the bonding density. The topological instability of the benzvalene structure was determined using the scalar and vector-based measures to explain the short chemical half-life of benzvalene in terms of the competition between the formation of unstable new C–C bonding that also destabilizes nearest neighbor C–C bonds. The explosive character of benzvalene is indicated by the unusual tendency of the C–C bonds to rupture as easily as weak bonding. The topological instability of the short strong C–C bonds was explained by the existence of measures from conventional and next generation QTAIM that previously have only been observed in weak interactions; such measures included twisted 3-D bonding descriptors.

U2 - 10.1021/acs.jpca.9b07519

DO - 10.1021/acs.jpca.9b07519

M3 - Journal article

VL - 123

SP - 8254

EP - 8264

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 38

ER -