Chirogenesis in Zinc Porphyrins: Theoretical Evaluation of Electronic Transitions, Controlling Structural Factors and Axial Ligation.
circular dichroism
density functional calculations
porphyrins
supramolecular chemistry
transition metals
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
03 09 2021
03 09 2021
Historique:
revised:
24
06
2021
received:
04
05
2021
pubmed:
3
7
2021
medline:
3
7
2021
entrez:
2
7
2021
Statut:
ppublish
Résumé
In the present work, sixteen different zinc porphyrins (possessing different meso substituents) with and without a chiral guest were modelled using DFT and TD-DFT approaches in order to understand the influence of various controlling factors on electronic circular dichroism (ECD) spectra. Two major aspects are influenced by these factors: excitation energy of the electronic transitions and their intensity. In the case of excitation energy, the influence increases in the following order: orientation of the peripheral substituents<substituent's nature<axial ligation. However, the deformation of the porphyrin plane does not affect the excitation energies. In the case of intensity, the influence increases as follows: substituent's nature<conrotatory orientation of the peripheral substituents<deformation of the porphyrin plane<disrotatory orientation of the peripheral substituents<axial ligation.
Identifiants
pubmed: 34213815
doi: 10.1002/cphc.202100345
pmc: PMC8457158
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1817-1833Subventions
Organisme : Estonian Research Council
ID : PUTJD749
Organisme : Estonian Research Council
ID : PRG399
Organisme : European Union's H2020-FETOPEN
ID : 828779
Informations de copyright
© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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