Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case

Literature Information

Publication Date 2008-10-14
DOI 10.1039/B813145G
Impact Factor 3.676
Authors

Cristina Puzzarini, Vincenzo Barone


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Abstract

The molecular structure, vibrational frequencies, and hyperfine couplings of F2CN and F2BO have been computed at the coupled cluster level in conjunction with hierarchical series of correlation consistent basis sets. For geometrical and hyperfine parameters, extrapolation to the complete basis set limit and inclusion of core correlation effects have been considered. While a remarkable agreement with most of vibrational frequencies supports the reliability of the computational approach followed, experimental geometries cannot be used for validation purposes due to their limited accuracy. In view of previous experience with related radicals, the computed hyperfine coupling constants as well as molecular structures are expected to be very reliable and accurate.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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