Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives

Alkan, Fahri

doi:10.55730/1300-0527.3567

Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives

Fahri ALKAN (Abdullah Gül Üniversitesi, Mühendislik Fakültesi, Nanoteknoloji Mühendisliği Bölümü, Kayseri, Türkiye)

Turkish Journal of Chemistry

11 0

Yıl: 2023 Cilt: 47 Sayı: 3 Sayfa Aralığı: 646 - 655 Metin Dili: İngilizce DOI: 10.55730/1300-0527.3567 İndeks Tarihi: 31-07-2023

Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives

Öz:

TDDFT scan calculations were performed for s-carborane-anthracene derivatives $(o-CB-X-Ant where X=-H, -CH_3, -C_2H_5 and tert-butyl or -tBu)$ in order to understand the interplay between the steric effects, $S_1$ potential energy surface (PES) and photophysical properties. The results show that all systems exhibit three local minima on the S1 PES, which correspond to the emissive LE and TICT state, along with the nonemissive CT state respectively. In the case of the unsubstituted system (o-CB-H-Ant), and $CH_3 and -C_2H_5$ substituted cases, $S_1$ PES is predicted to be quite flat for certain conformations indicating that it is possible for these systems to reach the nonemissive CT state without a large energy penalty. In comparison, conformational pathways for the nonemissive CT state are predicted to be energetically unfavorable for o-CB-tBu-Ant as a result of both steric and electronic effects. These results provide a mechanism for the enhanced emission of σ-CB-fluorophore molecules with bulky ligands.

Anahtar Kelime: Carboranes steric effects excited-states potential energy surface TDDFT

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Alkan F (2023). Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. , 646 - 655. 10.55730/1300-0527.3567
Chicago	Alkan Fahri Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. (2023): 646 - 655. 10.55730/1300-0527.3567
MLA	Alkan Fahri Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. , 2023, ss.646 - 655. 10.55730/1300-0527.3567
AMA	Alkan F Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. . 2023; 646 - 655. 10.55730/1300-0527.3567
Vancouver	Alkan F Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. . 2023; 646 - 655. 10.55730/1300-0527.3567
IEEE	Alkan F "Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives." , ss.646 - 655, 2023. 10.55730/1300-0527.3567
ISNAD	Alkan, Fahri. "Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives". (2023), 646-655. https://doi.org/10.55730/1300-0527.3567

APA	Alkan F (2023). Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. Turkish Journal of Chemistry, 47(3), 646 - 655. 10.55730/1300-0527.3567
Chicago	Alkan Fahri Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. Turkish Journal of Chemistry 47, no.3 (2023): 646 - 655. 10.55730/1300-0527.3567
MLA	Alkan Fahri Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. Turkish Journal of Chemistry, vol.47, no.3, 2023, ss.646 - 655. 10.55730/1300-0527.3567
AMA	Alkan F Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. Turkish Journal of Chemistry. 2023; 47(3): 646 - 655. 10.55730/1300-0527.3567
Vancouver	Alkan F Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives. Turkish Journal of Chemistry. 2023; 47(3): 646 - 655. 10.55730/1300-0527.3567
IEEE	Alkan F "Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives." Turkish Journal of Chemistry, 47, ss.646 - 655, 2023. 10.55730/1300-0527.3567
ISNAD	Alkan, Fahri. "Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives". Turkish Journal of Chemistry 47/3 (2023), 646-655. https://doi.org/10.55730/1300-0527.3567