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Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

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Abstract

An in silico strategy of handling the thermochemical stability of XOPO(OH)2 compounds (X = F, Cl, Br) is performed by insertion of noble gas (Ng) atoms (Ng = Kr, Xe and Rn) within the X–O bond. The theoretical prediction of the set of new compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn) and their thermochemical stability are investigated using both ab initio and density-functional theory techniques considering different possible dissociation channels. The Ng (Kr–Rn) inserted analogues show that these compounds exist in their corresponding minima on their respective potential-energy surfaces. Most importantly, the release of Ng atom resulting in the formation of the bare XOPO(OH)2 and free Ng is thermochemically favorable. However, this process has very high activation energy barriers, thus kinetically protecting it from undergoing the said dissociation at room temperature. All other possible two-body and three-body ionic as well as neutral dissociation pathways are endergonic at 298 K. The generation of new Ng-based insertion compounds offers a hitherto unknown strategy of the metastable behavior of these compounds. A thorough description of the X–Ng and Ng–O bonds in XNgOPO(OH)2 compounds is provided with the help of natural bond orbital, Wiberg bond index, electron density, and energy decomposition analyses, and the more favorable representation of the compounds is proclaimed in our present discussion.

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Acknowledgements

PKC thanks 'Theoretical Chemistry Accounts' for publishing a “Festschrift" in his honor, on the occasion of his sixty-fifth birthday. He thanks Dr. Utpal Sarkar for kindly inviting him to contribute an article to the same. He also thanks DST, New Delhi, for the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. RP thanks CSIR for her fellowship, and GJ thanks IIT Kharagpur. We acknowledge National Supercomputing Mission (NSM) for providing computing resources of ‘PARAM Shakti’ at IIT Kharagpur, which is implemented by C-DAC and supported by the Ministry of Electronics and Information Technology and Department of Science and Technology (DST), Government of India.

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  1. Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India

    Ranita Pal

  2. Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI, 48824, USA

    Gourhari Jana

  3. Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India

    Pratim Kumar Chattaraj

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R.P. and G.J. conceptualized the work, performed the calculations, wrote the main manuscript text, and prepared figures and tables. P.K.C. supervised the work, edited the final manuscript. All authors reviewed the manuscript.

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Correspondence to Pratim Kumar Chattaraj.

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Pal, R., Jana, G. & Chattaraj, P.K. Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation. Theor Chem Acc 142, 34 (2023). https://doi.org/10.1007/s00214-023-02973-2

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