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Toward Thermodynamically Stable Triplet Carbenes

preprint
submitted on 06.12.2019 and posted on 13.12.2019 by Yumiao Ma

In sharp contrast to the widely studied and applied stable singlet carbenes, only several kinetically persistent triplet carbenes have been studied, and thermodynamically stable triplet carbenes are much less developed. With the Gibbs free energy of C-H bond insertion into methane as a probe, DFT calculations were employed to examine a variety of candidate molecules for stable triplet carbenes. Guided by these calculations, some molecules with significant stability against C-H insertion were designed by fine tuning of geometry and electronic structures. These compounds might be potential candidates for experimental development of stable triplet carbenes.

History

Email Address of Submitting Author

ymma@bsj-institute.top

Institution

BSJ Institute

Country

People's Republic of China

ORCID For Submitting Author

0000-0002-0628-8864

Declaration of Conflict of Interest

No

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