Abstract
We report singlet and triplet state splittings (ΔEST) for fluorine-substituted methylenes and silylenes using dissociation-consistent configuration interaction (CI) (based on generalized valence bond wave functions). These relatively simple CI calculations emphasize correlation consistency between the singlet and triplet states. Values of ΔEST for CH2, CF2, SiH2, and SiF2 are in excellent agreement with available experimental results, and we expect the predictions for the other cases CHF (14.5) and SiHF (41.3) to be equally accurate. This result strongly suggests that the correct choice among the experimental values for ΔEST of CHF is 14.7±0.2 kcal/mol.
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.
