TY - JOUR
T1 - Molecular π-Orbital Construction for Non-Planar Conjugated Systems
AU - Sayfutyarova, Elvira R.
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2024/1/9
Y1 - 2024/1/9
N2 - We extend the π-orbital space (PiOS) method introduced for planar π-conjugated molecular systems [J. Chem. Theory Comput. 2019, 15, 1679] to also allow constructing efficient π-orbital active spaces for non-planar π-conjugated systems. We demonstrate the performance of this method with multiconfigurational and multireference calculations on prototypical non-planar π-systems: cycloacenes, short carbon nanotubes, various conformations of the 2,2-bipyridine anion, and C20 fullerenes.
AB - We extend the π-orbital space (PiOS) method introduced for planar π-conjugated molecular systems [J. Chem. Theory Comput. 2019, 15, 1679] to also allow constructing efficient π-orbital active spaces for non-planar π-conjugated systems. We demonstrate the performance of this method with multiconfigurational and multireference calculations on prototypical non-planar π-systems: cycloacenes, short carbon nanotubes, various conformations of the 2,2-bipyridine anion, and C20 fullerenes.
UR - http://www.scopus.com/inward/record.url?scp=85181824372&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85181824372&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.3c00949
DO - 10.1021/acs.jctc.3c00949
M3 - Article
C2 - 38134363
AN - SCOPUS:85181824372
SN - 1549-9618
VL - 20
SP - 79
EP - 86
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -