Autor(es)

Shafiq, Iqra ; Ishaque, Ume Habiba ; Khalid, Muhammad ; Braga, Ataualpa Albert Carmo ; Asghar, Muhammad Adnan ; Alshehri, Saad M. ; Ahmed, Sarfraz ; Ojha, Suvash Chandra

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF SAUDI CHEMICAL SOCIETY; v. 27, n. 5, p. 16-pg., 2023-09-01.

Resumo

The quantum chemical calculations are executed for a series of designed carbazole-based oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D1 -p1-D2 -p2-A architecture. The effect of addition of p-linkers on designed architecture for the electronic and non-linear optical response was examined at M06/6-311G(d,p) level of theory. The frontier molecular orbitals (FMOs), density of states (DOS), natural population analysis (NPA), UV-Vis and transition density matrix (TDM) and non-linear optical (NLO) analyses were utilized in order to comprehend key electronic and non-linear optical response. All the designed molecules exhibited a lower energy gap (ELUMO-EHOMO) as 2.434-2.780 eV, as compared to the CPTR1 (2.875 eV). Among all the derivatives, CPTD8 exhibited the highest dipole polarizability hai and second hyperpolarizability (ctot) as 2.946 x 10-22 esu and 41.372 x 10-33 esu, respectively. Dipole moment (m) and first hyperpolarizability (btot) of CPTD8 were found to be as 3.478 D and 118.886 x 10-29 esu, correspondingly. The second hyperpolarizability (ctot) of CPTD8 was observed to be-6.4-4.0-2.5-1.8-1.4-1.3 and-1.1 times higher in comparison to CPTR1 and CPTD2-CPTD7, respectively. It is concluded that carbazole-based oligothiophene might be used as a potential material in optoelectronic devices.& COPY; 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). (AU)

• Processo FAPESP: 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos
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• Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
• Beneficiário: Ataualpa Albert Carmo Braga
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