Step-Wise Computational Synthesis of Fullerene C60 derivatives. 1.Fluorinated Fullerenes C60F2k

TL;DR

This paper presents a computational method for the step-wise synthesis of fluorinated fullerene C60 derivatives, predicting fluorination sites and reaction energetics using a semiempirical approach.

Contribution

It introduces a sequential fluorination strategy based on chemical susceptibility calculations, advancing computational synthesis techniques for fullerene derivatives.

Findings

The method accurately predicts fluorination patterns consistent with experimental data.

Sequential fluorination energetics align with observed reactivity trends.

The approach provides insights into the electronic factors influencing fullerene fluorination.

Abstract

The reactions of fullerene C60 with atomic fluorine have been studied by unrestricted broken spin-symmetry Hartree-Fock (UBS HF) approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on a sequential addition of fluorine atom to the fullerene cage following indication of the cage atom highest chemical susceptibility that is calculated at each step. The effectively-non-paired-electron concept of the fullerene atoms chemical susceptibility lays the foundation of the suggested computational synthesis. The obtained results are analyzed from energetic, symmetry, and the composition abundance viewpoints. A good fitting of the data to experimental findings proves a creative role of the suggested synthesis methodology.