ArticleJournal of molecular modeling2023
Photophysical properties of four-membered BN
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- High-performance corrosion inhibitors for carbon steel in hydrochloric acid: electrochemical and DFT studies.RSC advances · 2025Article
- Safflower plant extract as a sustainable corrosion inhibitor for carbon steel in acidic media: a combined electrochemical and computational study.RSC advances · 2025Article
- Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.Journal of molecular modeling · 2025Article
- DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.Journal of molecular modeling · 2024Article
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Authors and funding
4 authors.
Funding
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Abstract
contextUnderstanding 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 BN
methodsStructures 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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Registered trials
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