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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.

SUBMITTER: Wu X

PROVIDER: S-EPMC8912050 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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

Wu Xupu X Ren Dasen D

Molecules (Basel, Switzerland) 20220306 5

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 strength ...[more]

PMID: 35268814

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Project description:Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H2Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H2Pc; the geometric structures, electronic properties, polarizability, and spectral properties are strongly sensitive to the EEF. In particular, an EEF of 0.025 a.u. is an important control point: an EEF of 0.025 a.u. will bend the benzene ring subunits to the positive and negative x directions of the planar molecule. Flipping the EEF from positive (0.025 a.u.) to negative (-0.025 a.u.) flips also the bending direction of benzene ring subunits. The H2Pc shows different dipole moments projecting an opposite direction along the x direction (-84 and 84 Debye for EEFs of -0.025 and 0.025 a.u., respectively) under negative and positive EEF, revealing a significant dipole moment transformation. Furthermore, when the EEF is removed, the molecule can be restored to the planar structure. The transformation of the H2Pc structure can be induced by the EEF, which has potential applications in the molecular devices such as molecular switches or molecular forceps. EEF lowers total energy and reduces highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap; especially, an EEF of 0.025 a.u. can reduce the HOMO-LUMO gap from 2.1 eV (in the absence of EEF) to 0.37 eV, and thus, it can enhance the molecular conductivity. The first hyperpolarizability of H2Pc is 0 in the absence of EEF; remarkably, an EEF of 0.025 a.u. can enhance the first hyperpolarizability up to 15,578 a.u. Therefore, H2Pc under the EEF could be introduced as a promising innovative nonlinear optical (NLO) nanomaterial such as NLO switches. The strong EEF (0.025 a.u.) causes a large number of new absorption peaks in IR and Raman spectra and causes the redshift of electronic absorption spectra. The changes of EEF can be used to regulate the structure transformation and properties of H2Pc, which can promote the application of H2Pc in nanometer fields such as molecular devices.

Dataset Information

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

Publications

Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity.

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