Exploring the Linear Optical Properties of Borazine (B₃N₃) Doped Graphenes. 0D Flakes vs 2D Sheets

Abstract

Hybrid graphene/(hexagonal-boron-nitride) systems start to play a pivotal role in the realm of twodimensional materials for atomically thin two-dimensional integrated circuits. As a result, there is significant interest in fabricating B n N n -substituted graphene networks from the bottom-to-up to be used to as precursors in flexible twodimensional one-atom thick electronic and optical devices. In this report, we present a piece of theoretical work dealing with the microscopic electronic dipole−dipole polarizabilities (static and dynamic) of borazine (B 3 N 3 ) doped graphenes in zero and two dimensions. Polarizability is a fundamental property that describes the distortion of the electron cloud in the presence of weak static external electric fields and delivers important information about the electronic structure and spectroscopic behavior of molecules. The robust polarizability trends presented and discussed in this work point out local cyclic electron delocalization (aromaticity in rings) as the leading element that differentiates zero-dimensional B 3 N 3 doped graphene flakes from two-dimensional B 3 N 3 doped graphene sheets.

Theoretical Study for Chemical Reactivity of Diuron

“…A (eV) η (eV) μ (eV) ω (eV) N (eV) The results obtained are in good agreement with those reported in the literature [41].However,to evaluate the punctual distribution of molecular reactivity, it is indispensable to estimate the descriptors of local reactivity descriptors as function of Fukui, which reproduces the part of the electron density to deform under the effect of a modification in the number of electrons in the system. The functions of Fukuif k + , f k − , f k 0 allow differentiation in a molecular system, the most favorable sites to accept or lose the electronic density.In a molecule with N electrons, the condensed Fukui functions for electrophilic, nucleophilicand freeradical were proposed by Yang andMortier [42]and evaluated through the following equations: qk(N + 1),qk(N-1) are respectively the electronic population of the k atom in the neutral, anionic and cationic molecule.…”

Borazino-Doped Polyphenylenes

“…1,2 Among the different dopants, [1][2][3][4] the substitution of C=C bonds by isoelectronic BN covalent couples [5][6][7][8][9][10][11][12] leads to isostructural molecular [13][14][15][16][17][18][19][20][21][22][23][24][25] and polymeric mimics [26][27][28][29][30][31][32][33] bearing strong local dipole mo-ments. 34 This imparts a series of physical properties to the molecule, as wider HOMO--LUMO gap 31,33,[35][36][37][38][39] , and peculiar self--assembly behavior, favoring head--to--tail stacks at the solid state [40][41][42][43] and vdW--driven assemblies on metal surfarces. 44 In this respect, borazines…”

Boron–Nitrogen‐Doped Nanographenes: A Synthetic Tale from Borazine Precursors

“…[70] This effect seems to confirm the enhancement of the localization of the aromatic sextetsinduced by the presence of the central B 3 N 2 Or ing. [12] Molecule 26 depicts intermediate magnetic properties between those observed for 11 and 18,w ith aÀ6.5 ppm shift for the central ring (Figure 8a, molecule 26), whereas the other all-carbon rings feature an overall magnetic anisotropy similar to that calculated for 18 ( Figure 8a). Anisotropy of the inducedc urrent density (ACID) calculations were also performed for the derivatives (Figure S74, Supporting Information), revealing to be in full agreement with the NICS(1) predictions.…”

“…[1][2][3][4] The substitution of C=Cb onds with isoelectronic and isostructural dipolar boron-nitrogen (BN) [5][6][7] andb oronoxygen (BO) [8][9][10][11] couples is an efficient method to gain control of the HOMO-LUMO bandgap withouts ignificant structural modifications of the molecular scaffold. [12,13] The use of polar BN and BO bonds typicallyw iden the HOMO-LUMO gap [14,15] and imparts dipole-driven self-assembly behaviors in the solid state [3,16] ando ns urfaces. [17][18][19] Noticeable examples include BN-doped pyrenes, [16] phenanthrenes, [20] anthracenes, [21] perylenes [22,23] and nanographenes.…”