Stacks of Equidistant 5,6-Dichloro-2,3-dicyanosemiquinone (DDQ) Radicals under Variable-Temperature and High-Pressure Conditions

Stanić, Petra; Poręba, Tomasz; Dubraja, Lidija Androš; Krawczuk, Anna; Molčanov, Krešimir

doi:10.1021/acs.cgd.2c01444

Cited by 3 publications

(3 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Racioppi et al, 2020;Sorbara et al, 2022;Montisci et al, 2023: Stachowicz et al, 2023, structure-property correlation (e.g. Tchon ´et al, 2021;Gajda et al, 2020Gajda et al, , 2023Milas ˇinovic ´et al, 2021;Molc ˇanov et al, 2019;Stanic ´et al, 2023;Patten et al, 2023), QSAR (e.g. Vigneau et al, 2022), etc.…”

Section: Properties From Refined Charge Densities and Wavefunctionsmentioning

confidence: 99%

Current developments and trends in quantum crystallography

Krawczuk,

Genoni

2024

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

Quantum crystallography is an emerging research field of science that has its origin in the early days of quantum physics and modern crystallography when it was almost immediately envisaged that X-ray radiation could be somehow exploited to determine the electron distribution of atoms and molecules. Today it can be seen as a composite research area at the intersection of crystallography, quantum chemistry, solid-state physics, applied mathematics and computer science, with the goal of investigating quantum problems, phenomena and features of the crystalline state. In this article, the state-of-the-art of quantum crystallography will be described by presenting developments and applications of novel techniques that have been introduced in the last 15 years. The focus will be on advances in the framework of multipole model strategies, wavefunction-/density matrix-based approaches and quantum chemical topological techniques. Finally, possible future improvements and expansions in the field will be discussed, also considering new emerging experimental and computational technologies.

show abstract

Section: Properties From Refined Charge Densities and Wavefunctionsmentioning

confidence: 99%

Current developments and trends in quantum crystallography

Krawczuk,

Genoni

2024

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

show abstract

“…For compounds with stacking interactions, the distances between the rings may be at least equally important for the anisotropy of structural response to temperature and pressure variations (Resnati et al, 2015;Bogdanov et al, 2020;Milas ˇinovic ´et al, 2021;Stanic ´et al, 2023). We have analysed the effects of increasing pressure and cooling on the two types of distances between guaninate planes in K + ÁC 5 H 4 N 5 O À ÁH 2 O, and in 2Na + ÁC 5 H 3 N 5 O 2À Á7H 2 O.…”

Section: Changes In Hydrogen Bonds Under Compressionmentioning

confidence: 99%

A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O

Gaydamaka,

Rashchenko,

Semerikova

et al. 2023

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

The crystal structure of potassium guaninate hydrate, K+·C5H4N5O−·H2O, was studied in the pressure range of 1 atm to 7.3 GPa by single-crystal diffraction using synchrotron radiation and a laboratory X-ray diffraction source. Structural strain was compared to that of the same salt hydrate on cooling, and in 2Na+·C5H3N5O2−·7H2O under hydrostatic compression and on cooling. A polymorphic transition into a new, incommensurately modulated, phase was observed at ∼4–5 GPa. The transition was reversible with a hysteresis: the satellite reflections disappeared on decompression to ∼1.4 GPa.

show abstract

“…A full list of structures with CSD ref codes are given in Table S7. While the low number of structures and different temperatures of data collection (varying from 90 to 293 K; it has been shown that the length of pancake bonding is temperature-dependent , ) preclude statistical analysis of geometry, some conclusions can be drawn, nevertheless. The closest distance between two C atoms, proposed by Miller and Novoa et al .…”

Section: Introductionmentioning

confidence: 99%

Charge Density Study of Two-Electron Four-Center Bonding in a Dimer of Tetracyanoethylene Radical Anions as a Benchmark for Two-Electron Multicenter Bonding

Virant,

Štrbac,

Krawczuk

et al. 2024

Crystal Growth & Design

Self Cite

View full text Add to dashboard Cite

The dimer of the tetracyanoethylene (TCNE) radical anions represents the simplest and the best studied case of two-electron multicenter covalent bonding (2e/mc or pancake bonding). The model compound, N-methylpyridinium salt of TCNE •− , is diamagnetic, meaning that the electrons in two contiguous radicals are paired and occupy a HOMO orbital which spans two TCNE •− radicals. Charge density in this system is studied as a benchmark for comparison of charge densities in other pancake-bonded radical systems. Two electrons from two contiguous radicals indeed form a bonding electron pair, which is distributed between two central ethylene groups in the dimer, i.e., between four carbon atoms. The topology of electron density reveals two bond critical points between the central ethylene groups in the dimer, with maximum electron density of 0.185 e Å −3 ; the corresponding theoretical value is 0.118 e Å −3 .

show abstract

Stacks of Equidistant 5,6-Dichloro-2,3-dicyanosemiquinone (DDQ) Radicals under Variable-Temperature and High-Pressure Conditions

Cited by 3 publications

References 52 publications

Current developments and trends in quantum crystallography

Current developments and trends in quantum crystallography

A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O

Charge Density Study of Two-Electron Four-Center Bonding in a Dimer of Tetracyanoethylene Radical Anions as a Benchmark for Two-Electron Multicenter Bonding

Contact Info

Product

Resources

About

Stacks of Equidistant 5,6-Dichloro-2,3-dicyanosemiquinone (DDQ) Radicals under Variable-Temperature and High-Pressure Conditions

Cited by 3 publications

References 52 publications

Current developments and trends in quantum crystallography

Current developments and trends in quantum crystallography

A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O

Charge Density Study of Two-Electron Four-Center Bonding in a Dimer of Tetracyanoethylene Radical Anions as a Benchmark for Two-Electron Multicenter Bonding

Contact Info

Product

Resources

About

A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O