Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60

Journal of Molecular Modeling, Год журнала: 2025, Номер 31(2)

Опубликована: Янв. 21, 2025

Язык: Английский

Relooking into the Dynamics of B₁₃⁺ Rotor Through Core–Peripheral Electron Density Separation and a Novel Approach of Reduced Electron Density Analysis of AdNDP Orbitals

ChemistrySelect, Год журнала: 2025, Номер 10(16)

Опубликована: Апрель 1, 2025

Abstract In this study, the core and periphery of B 13 + cluster have been unveiled by employing a novel approach—Reduced Electron Density Analysis adaptive natural density partitioning (AdNDP) Orbitals—to explore its rotor action. The central cluster, acting as “control unit”, governs transformation between ground state (GS) transition (TS). Core–peripheral electron separation alongside AdNDP analysis has revealed how shifts within dictate cluster's structural transitions. For first time, reduced orbitals provides clearer visualization core's subtle rotational movements, offering an unprecedented look at mechanism behind GS‐TS interconversion. iso‐surface plots highlight influence three atoms, particularly one in GS two atoms TS, which serve “master atoms” guiding transformation. This work introduces new methodology for investigating nanoscale transformations, laying groundwork future research controlling nanomotors designing advanced materials.

Язык: Английский

Evolution of B13n (n = + 3 to − 3) wheel with electron injection/abstraction: an insight from electronic structure analysis

Journal of Molecular Modeling, Год журнала: 2025, Номер 31(5)

Опубликована: Апрель 29, 2025

Язык: Английский