Abstract
New electronic philicity indices Ie, P for donor–acceptor interactions of a wide range of carbenes of both nucleophilic and electrophilic type were assessed using the DFT methods. For typical nucleophilic neutral carbenes and hydrogen ions PH are in the range of 1.4–2.8 eV, PH′ 1.5– 1.9, IeH 9.5–11.9 eV; for typical electrophilic carbenes pH 0–0.6 eV, PH′ 1.0– −0.3, IeH −2.0–3.6 eV. The electronegativities χ and global electrophilicities ω of the same carbenes for one-electron processes were also determined. It was established that the electronegativity is suitable criterium of philicity. For typical nucleophilic neutral carbenes ω are in the range of 0.1–1.1 eV, χ 1.5–3.9 eV, for typical electrophilic carbenes ω 1.4–4.9 eV, χ 4.7–7.1 eV. The data obtained can be used in the design of structures for synthetic and practical applications.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
