Structure and stability of fluoronitrile oxide, FCNO: A quantum-chemical study
文献信息
Tibor Pasinszki, Nicholas P. C. Westwood
The equilibrium geometry, stability, and dimerization of the hitherto unknown fluoronitrile oxide, FCNO, are investigated by various ab initio and density functional methods. The equilibrium geometries are obtained from calculations at the B3LYP, MPn(nā=ā2ā4), QCISD, QCISD(T), CCSD, and CCSD(T) levels with basis sets ranging from 6ā31G* up to cc-pVTZ. Calculations were also performed at selected levels using larger, cc-pVQZ (B3LYP and MP2) and cc-pV5Z (B3LYP), basis sets. Potential loss processes for FCNO involving either unimolecular isomerization, or dimerization to a five-membered furoxan ring are investigated at the B3LYP/6-311G(2d) level. FCNO is demonstrated to be a feasible synthetic target in the dilute gas phase or matrix.
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Physical Chemistry Chemical Physics

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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