The silane–methane dimer revisited: more than a dispersion-bound system?

文献信息

发布日期 2017-12-01
DOI 10.1039/C7CP07241D
影响因子 3.676
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摘要

We present here a comprehensive computational and theoretical analysis of the silane–methane dimer with the goal of understanding the origin of the interactions that hold it together and the factors that affect its strength. Several interaction topologies have been analysed and the associated interaction energies have been evaluated at the CCSD(T)/aug-cc-pVTZ level of theory. Next, substitution effects have been studied on several silane and methane derivatives. The molecular electrostatic potential (MEP) maps of the molecules involved in the interactions have been built to try to correlate the interaction energies with the maximum/minimum EP values (Vs). Furthermore, we have performed an energy decomposition analysis to gain deeper insight into the physical nature of the interactions and to unravel whether dispersion is the primary component of the attraction. Finally, we complete the theoretical analysis with the study of several experimental crystal structures in which there are silyl⋯methyl short contacts.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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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