Structure and energetics of C60O: a theoretical study

Area of Science:

• * Computational Chemistry
• * Physical Chemistry
• * Materials Science

Background:

• * C(60)O exists as epoxide [6,6] and open [5,6] isomers.
• * Understanding their relative stability and interconversion is key to fullerene derivative chemistry.

Purpose of the Study:

• * To determine equilibrium geometries and stability of C(60)O isomers.
• * To investigate rearrangement pathways between the [6,6] and [5,6] isomers.
• * To assess the influence of computational methods on predicting these properties.

Main Methods:

• * Employed second-order Moller-Plesset perturbation theory (MP2).
• * Utilized hybrid density functional theory (DFT) methods (B3LYP, B3PW91).
• * Analyzed geometrical parameters, relative stability, and transition states.

Main Results:

• * [6,6] isomer is more stable than [5,6] isomer with appropriate computational methods (MP2, B3PW91).
• * Stability is influenced by basis set and electron correlation treatments.
• * A single, high-barrier transition state connects the two isomers.

Conclusions:

• * Advanced computational methods correctly predict the [6,6] isomer's higher stability.
• * Simulated IR spectra suggest co-existence of both isomers at low temperatures.
• * Results provide crucial insights into C(60)O structural dynamics and reactivity.