Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity

Abstract

In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of an external electric field (EEF). Furthermore, the dual descriptor and Fukui function matrices were employed to predict the tendency towards the electrophilic or nucleophilic reactions of B9N9 under varying EEF strengths. The results show that the application of an EEF will cause the cyclic structure of B9N9 to be considerably distorted towards an elliptical geometry, the polarization to increase, and the reactivity of B9N9 to enhance with the increase in the EEF strength. This is of great significance for further experimental exploration into the catalytic properties of BN fullerenes.

Exploring the Aromaticity Differences of Isoelectronic Species of Cyclo[18]carbon (C18), B6C6N6, and B9N9: The Role of Carbon Atoms as Connecting Bridges

“…It has a nearly perfect nonagon geometry belonging to D 9 h point group with an equal B–N bond length and alternating BNB/NBN bond angles. , The C 18 displayed in Figure c, as we all know, is a pure carbon ring with alternating long and short bonds and D 9 h symmetry. The geometries of C 18 and B 9 N 9 obtained through structural optimization in this work are consistent with those from other studies using the same or different methods; ,− however, it is noteworthy that the actual OSS ground state of B 6 C 6 N 6 was not identified by previous work related to this system …”

“…Due to the different electronegativities of B, C, and N atoms, these two heteroatomic nanorings are expected to exhibit some distinctive characters that are different from those of C 18 . Motivated by the studies on C 18 , research studies on B 9 N 9 composed of alternating B and N atoms have been repeatedly reported. ,− In contrast, B 6 C 6 N 6 , the spacer substitution product by the B and N atoms of C 18 , has not received much attention from researchers, and its various properties are poorly understood. We noticed that the unimolecular study of B 6 C 6 N 6 was only recently addressed in the work by Barbosa et al The thermodynamic and kinetic stability of B 9 N 9 and B 6 C 6 N 6 nanorings, meanwhile, has been confirmed by theoretical works, making them potential targets for experimental synthesis. , …”

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study

“…The impact of external fields has attracted considerable research interest in the recent literature. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] It is commonly believed that they can influence the structure, [18][19][20][21] reactivity, [22][23][24][25] and other electronic properties of a molecular system. [26][27][28][29] Earlier, we studied the behavior of chiral molecules in external fields and obtained similar results.…”

Oriented electric field stabilized beryllium dimer

“…Thus, it is clear that OEEF when applied to the bond axis clearly creates charge separation and induces polarity to the otherwise non‐polar bonds [3, 4]. It is now well established that OEEFs can affect structure [5–7], reactivity [8‐11] and other electronic properties of molecular systems [12–17].…”