Multiconfigurational dynamics explain photochemical reactivity and torquoselectivity towards fluorinated polyacetylenes-Reference-Cited by-同舟云学术

Multiconfigurational dynamics explain photochemical reactivity and torquoselectivity towards fluorinated polyacetylenes

Published:2020 Issue:31 Volume:8 Page:10880-10888
ISSN:2050-7526
Container-title:Journal of Materials Chemistry C
language:en
Short-container-title:J. Mater. Chem. C

Author:

Cox Jordan M.¹²³⁴,Lopez Steven A.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology

2. Northeastern University

3. Boston

4. USA

Abstract

We determined the origin of a photo-torquoselective 4π-electrocyclic ring closing of hexafluoro-[5]-ladderene with multiconfigurational calculations and nonadiabatic dynamics simulations (256 1 ps CASSCF(6,7)/ANO-S-VDZP trajectories).

Funder

Office of Naval Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/TC/D0TC01298J

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