Computational Rationalization for the Observed Ground-State Multiplicities of Fluorinated Acylnitrenes
Author:
Affiliation:
1. Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jo500664e
Reference40 articles.
1. Direct High-Resolution Determination of the Singlet–Triplet Splitting in NH Using Stimulated Emission Pumping
2. Thermal isomerization of acetylnitrene: a quantum-chemical study
3. Matrix isolation, time-resolved IR, and computational study of the photochemistry of benzoyl azideDedicated to Professor Dr Z. R. Grabowski and Professor Dr J. Wirz on the occasions of their 75th and 60th birthdays.Electronic supplementary information (ESI) available: Cartesian coordinates and details of the CASSCF/CASPT2 calculations, details of the excited-state calculations on formylnitrene, the full IR spectra, additional results from the TRIR experiments and two tables with results from CASPT2 calculations with different level shifts. See http://www.rsc.org/suppdata/cp/b2/b209775c/
4. Ground state multiplicity of acylnitrenes: computational and experimental studies
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