Electron Density and Elastic Properties of Crystalline [Co(NH3)5NO2]ClNO3: A Quantum Crystallography Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

Electron Density and Elastic Properties of Crystalline [Co(NH3)5NO2]ClNO3: A Quantum Crystallography Study Full article

Journal

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5192 , E-ISSN: 2052-5206

Output data

Year: 2025, Volume: 81, Number: 2, Pages: 244–255 Pages count : 12 DOI: 10.1107/s2052520625000964

Tags

electron density; electrostatic; potential; quantum electronic pressure; quantum crystallography; elastic properties; intermolecular interactions; electron structure; photomechanical properties

Authors

Khainovsky Mark ¹ , Terekhova Ekaterina ¹ , Boldyreva Elena ¹ , Tsirelson Vladimir ¹

Affiliations

1	Quantum Chemistry Department and Mendeleev Scientific Network for Advanced Studies ‘Green Chemistry for Sustainable Development: from Fundamental Principles to New Materials’, Mendeleev University of Chemical Technology, Miusskaya sq. 9, Moscow, 125047, Russian Federation

Intermolecular interactions in crystalline [Co(NH3)5NO2]ClNO3 are related to macroscopic elastic properties and photomechanical effects accompanying solid-state linkage isomerization in this compound. The electron-density features between anions and the complex cation are shown to prevent direct interaction of these fragments. The superposition of electrostatic potential and electron-density gradient fields suggests the indirect mechanism of anion interactions with each other through ligands. The non-covalent intermolecular contacts and hydrogen bonds are shown to occupy the ‘soft’ intermolecular space forming the negative channels of quantum electronic pressure and thus can rearrange easily on anion substitution. The work rationalizes previous experimental studies of the mechanical properties of [Co(NH3)5NO2]ClNO3. The elastic properties modelled based on the structural information are in agreement with the experimental structural data. The correlation between the total and quantum pressure of separate non-covalent contacts and their quantitative analogues derived from the macroscopic elastic tensor is discussed. Conclusions on the anisotropy of mechanical properties and its link with bond continuum features are drawn.

Khainovsky M. , Terekhova E. , Boldyreva E. , Tsirelson V.
Electron Density and Elastic Properties of Crystalline [Co(NH3)5NO2]ClNO3: A Quantum Crystallography Study
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2025. V.81. N2. P.244–255. DOI: 10.1107/s2052520625000964 Scopus OpenAlex

Submitted:	Oct 12, 2024
Accepted:	Feb 2, 2025
Published print:	Apr 25, 2025

Scopus:	2-s2.0-105002757647
OpenAlex:	W4408829008

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