Hirshfeld surface analysis

Spackman, Mark A.; Jayatilaka, Dylan

doi:10.1039/b818330a

Cited by 5,714 publications

(3,321 citation statements)

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“…The Hirshfeld surface analysis [26][27][28] provides a quantitative measure of intermolecular contacts in a crystal structure that can be conveniently visualized as three-dimensional contour plots and two-dimensional fingerprint plots. where r i vdW and r e vdW represents Van der Waals radii of the nearest atoms inside and outside the surface, respectively.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

In situ crystallization and crystal structure determination of chlorobenzene

Nath

Naumov

2015

Maced. J. Chem. Chem. Eng.

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The crystal structure of chlorobenzene, which is liquid at ambient conditions of pressure and temperature, was determined after in situ crystallization by using Optical Heating and Crystallization Device (OHCD) coupled to a single crystal X-ray diffractometer. Chlorobenzene crystallizes in the orthorhombic space group Pbcn with one symmetry-independent molecule in the asymmetric unit. In the crystal structure, type II ClCl interactions form zigzag chains that are assisted by C-Hπ interactions. Hirshfeld surface analysis revealed five types of intermolecular contacts.Keywords: X-ray diffraction; optical heating crystallization device; halogen interactions; chlorobenzene КРИСТАЛИЗАЦИЈА IN SITU И ОПРЕДЕЛУВАЊЕ НА КРИСТАЛНАТА СТРУКТУРА НА ХЛОРОБЕНЗЕНСо примена на уред за оптичко загревање и кристализација (Optical Heating and Crystallization Device, OHCD) е определена кристалната структура на хлоробензен, супстанца којашто при собна температура и притисок е во течна состојба. Хлоробензенот кристализира во орто-ромбичната просторна група Pbcn со една симетриски независна молекула во асиметричната ќелија. Во кристалот ClCl интеракции од втор вид образуваат цик-цак ленти коишто се дополнително стабилизирани со C-Hπ интеракции. Со анализа на интермолекулските интеракции со хиршфелдовски површини се утврдени пет вида интермолекулски контакти.Клучни зборови: кристална структура; рендгенска дифракција; уред за оптичко загревање и кристализација; халогенски интеракции; хлоробензен

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Section: Hirshfeld Surface Analysismentioning

confidence: 99%

In situ crystallization and crystal structure determination of chlorobenzene

Nath

Naumov

2015

Maced. J. Chem. Chem. Eng.

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“…The Hirshfeld molecular surfaces and the associated fingerprint plots were generated using CrystalExplorer 3.0 [26,27] on the basis of X-ray results. The bonds of hydrogen atoms were normalized to standard neutron values (C-H = 1.083 Å , O-H = 0.983 Å , N-H = 1.009 Å ) [28].…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

et al. 2014

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X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I4 1 /a (I) to P4 3 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecules in both polymorphs. The N-oxide oxygen atom acts as a formally negatively charged hydrogen bonding acceptor in intramolecular hydrogen bond of N-H…O -type. The combined crystallographic and theoretical DFT methods demonstrate that the observed intramolecular N-oxide N-H…O hydrogen bond should be classified as a very strong charge-assisted and closed-shell non-covalent interaction.

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“…Hirshfeld surfaces [71][72][73] and the associated 2D-fingerprint [74][75][76] Waals separation, and blue regions were devoid of close contacts. For a given crystal structure and set of spherical atomic electron densities, the Hirshfeld surface was unique [78] and it was this property that suggested the possibility of gaining additional insight into the intermolecular interaction of molecular crystals.…”

Section: Hirshfeld Surfacesmentioning

confidence: 99%