Molecular π-Orbital Construction for Non-Planar Conjugated Systems.
J Chem Theory Comput
; 20(1): 79-86, 2024 Jan 09.
Article
em En
| MEDLINE
| ID: mdl-38134363
ABSTRACT
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Theory Comput
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Estados Unidos