Exploring the electron donor–acceptor duality of B3N3 in noncovalent interactions

文献信息

发布日期 2023-11-09
DOI 10.1039/D3CP02656F
影响因子 3.676
作者

Rahul Shukla, Anik Sen


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摘要

Boron nitrides are very important and are used as lubricants, insulating agents, etc. Interactions of such systems with small molecules are important. This study examined the potential of B3N3 (triboron trinitride) to act as both an electron acceptor and an electron donor in the formation of noncovalent interactions. The anisotropic electronic distribution observed in the electrostatic potential map supported the B3N3's ability to exhibit the predicted electron donor–acceptor duality. Further computational investigations on optimized gas-phase complexes of B3N3:(NH3)n=1–3, B3N3:(NCH)n=1–6, B3N3:(N2H2)n=1–3 and (B3N3)2 confirmed that the B3N3 molecule can participate in B⋯N triel bonding interactions and H···N hydrogen bonding interactions. These energetically stable complexes are primarily governed by electrostatic and polarization interactions.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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