A matrix isolation and computational study of the [C, N, F, S] isomers

Literature Information

Publication Date 2009-08-21
DOI 10.1039/B913204J
Impact Factor 3.676
Authors

Tibor Pasinszki, Gábor Bazsó, Melinda Krebsz, György Tarczay


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Abstract

The potential energy surface (PES) of the [C, N, F, S] system was investigated by quantum chemical and experimental methods. Seven minima were located on the ground state PES by density functional and ab initio electronic structure calculations. Four of these isomers, FSCN, FSNC, FCNS and FNCS, have an acyclic structure, while the other three, FC(NS), FS(CN) and FN(SC), form a three-membered fluorine-substituted ring. Out of these seven theoretically predicted isomers, FCNS and FC(NS) were successfully prepared in low-temperature Ar and Kr matrices by photochemical methods. The identification of these species was based on experimental considerations as well as on comparison of their IR spectra to computed anharmonic vibrational frequencies and infrared intensities. The present paper describes not only the first generation of both FCNS and FC(NS) species, but also reports the first time that a substituted CNS ring has been experimentally identified.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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