Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

Literature Information

Publication Date 2020-07-02
DOI 10.1039/D0CP01416H
Impact Factor 3.676
Authors

Lúcio Renan Vieira, Sandro Francisco de Brito, Mateus Rodrigues Barbosa, Thiago Oliveira Lopes, Daniel Francisco Scalabrini Machado, Heibbe Cristhian B. de Oliveira


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Abstract

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes. In this work, relying on the state of the art method for NCI computations, namely symmetry adapted perturbation theory (SAPT), we calculated the potential energy curves for the interaction of noble gases (Ng = He, Ne, Ar and Kr) with methanol in three different interaction sites to account for orientational anisotropy of the interaction potential. Different levels of the SAPT and basis set were employed to disclose the nature of the stabilizing forces acting upon formation of the Ng–CH3OH adducts. SAPT-derived NCIs indicate that dispersion forces are indeed the dominating component of the total energy, but also that induction and electrostatic effects are important to counterbalance the steric repulsions. By solving the Radial Nuclear Schrödinger Equation for the complexes, we also determined the rovibrational structure of the interaction wells to extract invaluable information about the thermodynamic stability of the adducts and how different temperature conditions affect the structure of the dimers. Although SAPT calculations reveal net attractive forces, these do not afford a spontaneous complexation process even at temperatures as low as 40 K.

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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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