scholarly journals Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt

2018 ◽  
Vol 42 (13) ◽  
pp. 10481-10483 ◽  
Author(s):  
Josef Holub ◽  
Zdeňka Růžičková ◽  
Pavel Hobza ◽  
Jindřich Fanfrlík ◽  
Drahomír Hnyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Covalent Interactions

We have synthesized and crystalized 3-Cl-10-I-nido-7,8,9,11-P2C2B7H7. Quantum chemical calculations have demonstrated that the obtained crystal structure is stabilized by hydrogen, dihydrogen and pnictogen bonds.

Non-covalent interactions with inverted carbon: a carbo-hydrogen bond or a new type of hydrogen bond?

2020 ◽  
Vol 22 (16) ◽  
pp. 8988-8997 ◽  
Author(s):  
Juhi Dutta ◽  
Dipak Kumar Sahoo ◽  
Subhrakant Jena ◽  
Kiran Devi Tulsiyan ◽  
Himansu S. Biswal
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Structure Analysis ◽  
Quantum Chemical ◽  
Crystal Structure Analysis ◽  
Covalent Interaction ◽  
New Type ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Crystal structure analysis and quantum chemical calculations enabled us to discover a new non-covalent interaction, coined as carbo-hydrogen bond (CH-bond).

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.

scholarly journals Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis

2019 ◽  
Vol 75 (4) ◽  
pp. 499-505
Author(s):  
Mani Udayakumar ◽  
Margarita Cerón ◽  
Paulina Ceballos ◽  
Judith Percino ◽  
Subbiah Thamotharan
Keyword(s):  
Crystal Structure ◽  
Quantitative Analysis ◽  
Energy Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Analysis ◽  
Non Covalent Interactions ◽  
Covalent Interactions

In the solid state, the title compound, C15H10ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by intermolecular C—H...N and C—H...Cl hydrogen bonds, and C—H...π interactions. The molecules pack in columns and adjacent columns are linked by weak C—H...Cl interactions. The PIXEL energy analysis suggests that the intermolecular C—H...π interactions form a strong dimer in the major component. Hirshfeld analysis reveals that H...C, H...H, H...Cl and H...N contacts are the most important contributors to the crystal packing.

scholarly journals Synthesis, crystal structure, and non-covalent interactions in ethyl 4-hydrazinobenzoate hydrochloride

2019 ◽  
Vol 1177 ◽  
pp. 363-370 ◽  
Author(s):  
Jelem Restrepo ◽  
Christopher Glidewell ◽  
Néstor Cubillán ◽  
Ysaias Alvarado ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Non Covalent Interactions ◽  
Covalent Interactions
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