Exploration of sensing behavior B3O3 quantum dot toward methyl halides; a quantum chemical approach.

[Display omitted] • DFT study for B 3 O 3 quantum dot as a sensor for methyl halides. • Methyl halides@B 3 O 3 complexes are thermodynamically stabile. • NCI analysis confirmed non-covalent interactions. • NBO analysis confirmed charge transfer from the methyl halides towards B 3 O 3 quantum dot. In this study, B 3 O 3 quantum dot has been used for sensing of various methyl halides for the first time. The suitable cavity of B 3 O 3 makes it more suitable for the sensing of variety of analytes. The three, very simple and most important methyl halides (CH 3 F, CH 3 Cl and CH 3 Br) are selected to adsorb on B 3 O 3 surface. Density functional theory (DFT) method with appropriate basis set was implemented. Among the considered complexes, methyl bromide complex CH 3 Br@B 3 O 3) showed higher interaction energy of −16.90 kcal mol⁻¹. The noncovalent interaction (NCI) analysis identified the existence of van der Waals interactions among all analytes and adsorbent. The density of state (DOS) and natural bond orbital (NBO) charges analyses identified the charge transfer and conductive properties of B 3 O 3 nanosheet after interaction with alkyl halides. Frontier molecular orbital study revealed the electronic attributes of considered complexes. It is revealed that B 3 O 3 quantum dot can be a very good choice for sensing of methyl halides and could be helpful for monitoring and reducing the environmental pollution. [ABSTRACT FROM AUTHOR]