A Conical Intersection Influences the Ground State Rearrangement of Fulvene to Benzene-Reference-Cited by-同舟云学术

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A Conical Intersection Influences the Ground State Rearrangement of Fulvene to Benzene

Published:2022-02-22 Issue:8 Volume:126 Page:1429-1447
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Carpenter Barry K.¹^ORCID,Ellison G. Barney²^ORCID,Nimlos Mark R.³^ORCID,Scheer Adam M.⁴

Affiliation:

1. School of Chemistry, Cardiff University, Main Building, Park PL, Cardiff CF10 3AT, U.K.

2. Department of Chemistry, University of Colorado, Boulder, Colorado 80309, United States

3. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States

4. Recurve Inc., 4014 South Lemay Avenue, Unit 22, Fort Collins, Colorado 80525, United States

Funder

University of Bristol?s Advanced Computing Research Centre

Supercomputing Wales

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c00038

Reference60 articles.

1. The Many Faces of Soot: Characterization of Soot Nanoparticles Produced by Engines

2. Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

3. Formation of C6H6Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide

4. Isomeric Product Distributions from the Self-Reaction of Propargyl Radicals

5. Dissociation of C3H3I and rates for C3H3 combination at high temperatures

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1. Electronic Spectrum of α-Hydrofulvenyl Radical (C₆H₇), and a Simple and Accurate Recipe for Predicting Adiabatic Ionization Energies of Resonance-Stabilized Hydrocarbon Radicals;The Journal of Physical Chemistry A;2024-09-12

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3. Exploring Exact-Factorization-Based Trajectories for Low-Energy Dynamics near a Conical Intersection;The Journal of Physical Chemistry A;2024-04-25

4. A computational investigation on the photochemistry of the popular spin‐trap agent N‐tert‐butyl‐α‐phenylnitrone (PBN) and thermal isomerization pathways of its photoproduct oxaziridine;International Journal of Quantum Chemistry;2024-04-04

5. Accuracy of enthalpies of formation of hydrocarbons using the SVECV-f12 protocol and comparison to other composite methods;The Journal of Chemical Thermodynamics;2024-02

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