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Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights

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Abstract

Context

Understanding the photochemistry of boron nitrogen (BN)-containing compounds is an important aspect to enhance the various optical and electronic applications. In this work, we have explored the structure, bonding, reactivity, electronic absorption (UV–Vis), and light harvesting efficiency (LHE) of a series of BN3 ring and open-chain systems. The frontier molecular orbitals (FMO) analysis found that ring systems have a low HOMO–LUMO energy gap as compared to the open-chain systems which insinuates the feasibility of ring systems in the optoelectronic materials. Also, the molecular electrostatic potential (MEP) maps have been computed to pursue the electrophilic and nucleophilic sites available at the surface of the compound. Interestingly, we have found that the open-chain compounds show more molecular charge distribution range rather than the ring compounds. The investigation of photophysical properties showed that the UV–Vis absorption significantly red-shifted in BN3 ring systems as compared to open-chain counterparts. Furthermore, light harvesting efficiency (LHE) was also found higher in the ring systems as compared to the BN3 open-chain systems. Moreover, the computed structural parameters are found well corroborated with the available X-ray data.

Methods

Structures of all compounds were optimized by using density functional theory (DFT) method, with M06-2X/6-31G(d,p) level. All the calculations in this work are carried out in Gaussian 16 program package. GaussView6.1 software was used for the modeling of initial geometries and for the plotting of MEP plots. To account the solvent effect on geometries the polarized continuum model (PCM) was used and tetrahydrofuran (THF) taken as solvent. The NBO6.0 program (incorporated in G16 software) was used for the exploration of bonding nature and stabilization energies of B-N bond. The absorption spectra were simulated by using ORCA 4.2 program.

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Data Availability

Data available within the manuscript and its supplementary materials file.

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Acknowledgements

MK would like to thank the Central University of Haryana for its financial support. AA would like to thank the Central University of Haryana for providing computing facilities.

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Authors and Affiliations

  1. Department of Chemistry, Central University of Haryana, Mahendergarh, 123031, India

    Manjeet Kumar, Anagha Kizhake Talakkal & Azaj Ansari

  2. Department of Chemistry, Government College of Engineering, Keonjhar, Odisha, 758002, India

    Ranjan K. Mohapatra

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Contributions

Manjeet Kumar: calculations, validation, visualization, writing-original draft, Anagha Kizhake Talakkal: performed calculation; Ranjan K. Mohapatra: editing, Azaj Ansari: Supervised this research, Editing.

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Correspondence to Azaj Ansari.

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Kumar, M., Talakkal, A.K., Mohapatra, R.K. et al. Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights. J Mol Model 29, 336 (2023). https://doi.org/10.1007/s00894-023-05731-0

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