The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals

Literature Information

Publication Date 2017-07-14
DOI 10.1039/C7CP02911J
Impact Factor 3.676
Authors

I. G. Grosu, M. I. Rednic, M. Miclăuş, I. Grosu, A. Bende


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Abstract

The nature of intermolecular interactions in different molecular crystal configurations formed by pyridinium cations, chloride or bromide anions as well as β-hexachlorocyclohexane (β-HCH) molecules has been investigated using high level ab initio quantum chemistry methods. Several molecular subsystems taken from the crystal unit cell were considered and their supramolecular energy stability was analyzed in detail using high level density-fitting local electron correlation (DF-LMP2 and DF-LCCSD(T)) methods together with the aug-cc-pVTZ basis set. In order to elucidate the nature of the intermolecular interactions between different fragments, the symmetry adapted perturbation theory (SAPT) method up to “2+3” truncation expansion was applied. The SAPT analysis has shown that the “simple” pair model of a halide anion–β-HCH complex is not adequate to properly describe the stability of the crystals, since the charge polarization induced by the cation counterpart on the halide anion significantly changes the nature and the magnitude of the anion–β-HCH interaction.

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Source Journal

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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