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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches

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Author(s):
Salvador, Michele A. [1] ; Antonio, Felipe C. T. [1] ; da Silva, Gabriela D. [1] ; Bartoloni, Fernando H. [1] ; Orestes, Ednilsom [2] ; Coutinho-Neto, Mauricio D. [1] ; Homem-de-Mello, Paula [1]
Total Authors: 7
Affiliation:
[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Ave Estados 5001, BR-09210580 Santo Andre, SP - Brazil
[2] Univ Fed Fluminense, Escola Engn Ind Met, Ave Trabalhadores 420, BR-27255125 Volta Redonda, RJ - Brazil
Total Affiliations: 2
Document type: Journal article
Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 7 JUN 19 2020.
Web of Science Citations: 0
Abstract

The physical-chemical properties of polycyclic aromatic hydrocarbons (PAHs), molecules formed by fused carbon rings passivated by hydrogen atoms, make them attractive to several applications, including light-emitting diodes, photovoltaic cells, and transistors. They borrow some of the unique properties of graphene, nanotubes, and fullerenes. Additionally, radicals related to these structures may be involved in carcinogenic effects. In this work, electronic and energetic aspects of PAHs, including triangulenes, were analyzed using BLYP and B2PLYP density functionals as well as with unrestricted Hartree-Fock (UHF) and second-order Moller-Plesset perturbation (MP2) theories. The results show that DFT BLYP and B2PLYP functionals predict adiabatic singlet-triplet energy gap in better agreement to reference data when compared to MP2, with the double-hybrid B2PLYP producing better results than BLYP. On the other hand, for calculation of properties involving radical species, as homolytic bond dissociation energies, B2PLYP overestimates the binding energy, especially for larger PAHs. The erratic behavior of UHF and MP2 for open-shell species limits the B2PLYP performance regarding the stability analysis of triangulenes over different multiplicities. (AU)

FAPESP's process: 17/23416-9 - Photosensitizers: from fundamental properties to biological applications
Grantee:Paula Homem-de-Mello
Support Opportunities: Regular Research Grants