Aromaticity and ring currents in boron-doped porphyrins; New Journal of Chemistry; Vol. 49, iss. 36

Aromaticity and ring currents in boron-doped porphyrins; New Journal of Chemistry; Vol. 49, iss. 36

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Parent link:New Journal of Chemistry.— .— London: Royal Society of Chemistry
Vol. 49, iss. 36.— 2025.— 8 p.
Další autoři: Valiulina L. Lenara, Valiev R. R. Rashid Rinatovich, Cherepanov V. N. Viktor Nikolaevich, Stepanova E. V. Elena Vladimirovna
Shrnutí:Title screen
The electron delocalization and aromaticity of a series of boron-doped porphyrins were investigated computationally using the ring current criterion. Magnetically induced current densities, ring current strengths, and aromatic ring current pathways were calculated at the density functional theory (DFT) level using the B3LYP and BHandHLYP functionals. The results demonstrate that boron coordination with O/Cl, as well as two-electron oxidation of B2(porphin) disrupt current pathways, significantly altering the aromatic character and magnetic properties of the molecules. Neutral B2(porphin) sustains a strong paratropic ring current of −39.1 nA T−1 leading to its paramagnetism (χ = 15.6 a.u.). In contrast, its double charged forms adopt aromatic character with diatropic ring current (27.3 nA T−1 and 28.3 nA T−1 for dication and dianion, respectively) and diamagnetic susceptibility (χ = −77.2 a.u. and χ = −88.9 a.u. for dication and dianion, respectively). The introduction of electron-deficient boron atoms into the conjugated system of aromatic porphin and antiaromatic isophlorins reduces electron delocalization, as evidenced by significantly weaker ring current strengths compared to their parent counterparts without boron atoms. Charge-dependent ring current behavior was also observed for meso-boron-doped porphin, tetraoxa-isophlorin, and tetrathia-isophlorin. Notably, the B-tetrathia-isophlorin dication sustains a strong diatropic ring current of 13.1 nA T−1 despite its distorted geometry, confirming its aromatic character. These findings highlight the tunable electronic and magnetic properties of boron-doped porphyrins, providing key insights for designing functional molecular materials
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AM_Agreement
Jazyk:angličtina
Vydáno: 2025
Témata:
электронный ресурс
труды учёных ТПУ
On-line přístup:https://doi.org/10.1039/D5NJ02286J
Médium: Elektronický zdroj Kapitola
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=685153

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