Far-field thermal properties of β₁₂ borophene under an external electric field

Abstract

Borophene has been reported as the latest very promising 2D material. We theoretically investigate thermal radiation of β12 borophene. β12 borophene has been composited on Ag substrate. Theoretical researches frequently...

Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields

“…Statistical analysis results at the end of Tables 4 and 5 unambiguously indicate that the fitted results agree markedly well with the computed results for both electron-donating and electron-withdrawing groups, thus validating that the sum rule in eqn ( 10) and ( 11) and in eqn (9) in general is applicable to the aromaticity change to account for the impact from the external electric field. If Hammett constants were employed in terms of eqn (7) or ( 8) for the purpose (not shown), much worse results would be obtained for aromaticity.…”

“…This difference is dictated by the nature of the concerned properties. Also, subtracting pK a0 , the pK a value of the unsubstituted benzoic acid, on both sides of eqn ( 7) and ( 8), we can readily prove that the formulas are reduced to the same format as eqn (9) with the weights normalized to unit, indicating that eqn (7) and ( 8) are indeed special cases of eqn (9).…”

“…Essential in many chemical and physical phenomena and processes, the impact of external fields has attracted noticeable attention lately in the literature [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] because it can influence the molecular structure, [17][18][19][20][21][22] chemical reactivity, [23][24][25][26][27][28] and other electronic properties. [29][30][31][32][33][34] In a previous study, we investigated the impact of uniform external electric fields on molecular acidity and aromaticity propensities for the benzoic acid molecule.…”