On the stability of X2NO radicals (X = F, Cl, Br, I)

Literature Information

Publication Date 2009-10-21
DOI 10.1039/B917446J
Impact Factor 3.676
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Abstract

The stability of X2NO radicals has been studied by investigating the three possible dissociative channels, namely X+XNO, X2+NO, and NX2+O. While all the radicals have been found stable with respect to the latter, the second pathway shows that Br2NO and I2NO are unstable with respect to dissociation. The first dissociative channel has been thoroughly investigated with the aim of understanding whether F2NO and Cl2NO are stable and how much. This implied the molecular structures and energies of X2NO and XNO, with X = F, Cl, to be computed at high level of theory. The coupled cluster ansatz in conjunction with hierarchical series of basis sets has been employed, thus accounting for extrapolation to the complete basis-set limit. Core correlation as well as higher excitations in the electronic-correlation treatment have also been taken into account. It is particularly noteworthy that explicit inclusion of quadruple excitations allowed to obtain for the first time equilibrium geometries of FNO and ClNO in full quantitative agreement with their experimental counterparts.

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DOI: 10.1039/C9CP90153A

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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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