Predicted organic compounds derived from rare gas atoms and formic acid

Literature Information

Publication Date 2013-10-15
DOI 10.1039/C3CP52175C
Impact Factor 3.676
Authors

Min Zhang, Li Sheng


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Abstract

Organic insertion compounds of rare gas atoms into formic acid were investigated at the MP2(full)/aug-cc-pVTZ level. There are two configuration isomers for each molecule based on the location of H atoms: trans- and cis-HCOORgH (Rg = Ar, Kr, Xe). Their structures, harmonic frequencies, and decomposition energies have been calculated using the above ab initio method. Using trans-HCOOXeH as an example, natural bond orbital (NBO) and atom-in-molecules (AIM) analyses were also carried out to explore the binding nature of the rare gas atoms. The formation mechanism of molecular orbitals is also presented in this paper. The presented results indicate that HCOOXeH and HCOOKrH are potential candidates for experimental observation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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