Intermolecular interactions in crystals of benzene and its mono- and dinitro derivatives: study from the energetic viewpoint

CrystEngComm ◽  
2019 ◽  
Vol 21 (18) ◽  
pp. 2908-2919 ◽  
Author(s):  
Irina S. Konovalova ◽  
Svitlana V. Shishkina ◽  
G. Bani-Khaled ◽  
Ekaterina N. Muzyka ◽  
Alexander N. Boyko
Keyword(s):  
Crystal Structure ◽  
Structure Formation ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Weak Intermolecular Interactions ◽  
Crystal Structure Formation

The weak intermolecular interactions and their role in mono- and dinitrobenzene crystal structure formation have been studied using quantum-chemical calculations.

Influence of fluorine side-group substitution on the crystal structure formation of benzene-1,3,5-trisamides

CrystEngComm ◽  
2014 ◽  
Vol 16 (39) ◽  
pp. 9273-9283 ◽  
Author(s):  
Christoph Zehe ◽  
Marko Schmidt ◽  
Renée Siegel ◽  
Klaus Kreger ◽  
Venita Daebel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Formation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Side Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Structure Formation

The crystal structure of 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene was solved by combining powder X-ray diffraction, solid-state NMR spectroscopy and quantum chemical calculations.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

Crystalline magnesium chloride–electron donor complexes: new support materials for Ziegler–Natta catalysts

2017 ◽  
Vol 46 (13) ◽  
pp. 4452-4460 ◽  
Author(s):  
V. H. Nissinen ◽  
I. O. Koshevoy ◽  
T. T. Pakkanen
Keyword(s):  
Crystal Structure ◽  
Structure Formation ◽  
Magnesium Chloride ◽  
Donor Ligands ◽  
Nitrogen Donor Ligands ◽  
Support Materials ◽  
Polymerization Catalyst ◽  
Nitrogen Donor ◽  
Crystal Structure Formation ◽  
Ziegler Natta Catalysts

Chelating oxygen and nitrogen donor ligands (1,2-dimethoxyethane, 1,3-dimethoxypropane, and N,N′-diethylethylenediamine) are found to dictate the crystal structure formation of MgCl2, the important support component of a polymerization catalyst.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

scholarly journals Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

2020 ◽  
Vol 1202 ◽  
pp. 127227 ◽  
Author(s):  
Barbara Mirosław ◽  
Ghodrat Mahmoudi ◽  
Wiesława Ferenc ◽  
Beata Cristóvão ◽  
Dariusz Osypiuk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dinuclear Copper

scholarly journals Crystal Structure Formation of CH3NH3PbI3-xClx Perovskite

Materials ◽  
2016 ◽  
Vol 9 (3) ◽  
pp. 123 ◽  
Author(s):  
Shiqiang Luo ◽  
Walid Daoud
Keyword(s):  
Crystal Structure ◽  
Structure Formation ◽  
Crystal Structure Formation
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