The role of non-covalent intermolecular interactions on the diversity of crystal packing in supramolecular dihalopyridine–silver(i) nitrate complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (45) ◽  
pp. 7962-7974
Author(s):  
Sunčica Roca ◽  
Lucija Hok ◽  
Robert Vianello ◽  
Mladen Borovina ◽  
Marijana Đaković ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Nitrate Complexes

The crystal structures of six novel Ag+ complexes with NO3− and dihalopyridines revealed intriguing differences that were interpreted by DFT calculations.

scholarly journals Quantitative Lattice Energy Analysis of Intermolecular Interactions in Crystal Structures of Some Benzimidazole Derivatives

2020 ◽  
Vol 5 (1-2) ◽  
pp. 53-62
Author(s):  
Gopal Sharma ◽  
Rajni Kant
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Energy Analysis ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Molecular Packing ◽  
Benzimidazole Derivatives ◽  
Intermolecular Hydrogen Bonds ◽  
Centrosymmetric Dimers

The benzimidazole moiety found in a large number of biologically important drugs has not been completely realized as yet in respect of its strength and directionality of its molecular interactions. To understand the role played by the intermolecular interactions in the benzimidazole derivatives, lattice energy of a series of five important molecules has been computed and results accrued thereof have been discussed. Analysis of molecular packing based on the intermolecular interaction energies suggests existence of different molecular pairs that play an important role in the stabilization of the crystal structures. Interaction energy analysis of such motifs reveals that intermolecular interactions of the type N-H…N and C-H…N happen to be the major contributors to the stabilization of molecular packing in the unit cell. N-H…π and C-H…π type edge-to-face stacking interactions also contribute significantly to the stabilization of crystal packing. The pairs of N-H…N intermolecular hydrogen bonds link the molecules into centrosymmetric dimers making a contribution of -14 to -18.52 kcal/mol towards stabilization, whereas C-H…N bonds link the molecules into dimers in the energy range of -2 to -5 kcal/mol. Additionally, the role of π…π interactions has also been investigated in molecular stabilization.

Similarities and differences in the crystal packing of halogen-substituted indole derivatives

2018 ◽  
Vol 74 (4) ◽  
pp. 376-384 ◽  
Author(s):  
Rahul Shukla ◽  
Paramveer Singh ◽  
Piyush Panini ◽  
Deepak Chopra
Keyword(s):  
Quantum Theory ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Topological Analysis ◽  
Indole Derivatives ◽  
Π Interactions ◽  
Supramolecular Motifs ◽  
Exchange Repulsion ◽  
Similarities And Differences

The role of different intermolecular interactions in the crystal structures of halogen-substituted indoles which are fused with six-membered or seven-membered cyclic rings is investigated here. Several crystal structures show isostructural characteristics due to the presence of similar supramolecular motifs. In the absence of any strong hydrogen bonds, the molecular packing of reported structures is primarily stabilized by the presence of non-classical N—H...π and C—H...π interactions in addition to C—H...X (X = F/Cl/Br) interactions. The nature and energetics of primary and secondary dimeric motifs are partitioned into the electrostatics, polarization, dispersion and exchange–repulsion components using the PIXEL method. Short and directional N—H...π interactions are further explored by a topological analysis of the electron density based on quantum theory of atoms in molecules.

scholarly journals Molecular Structures Polymorphism the Role of F…F Interactions in Crystal Packing of Fluorinated Tosylates

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 242 ◽  
Author(s):  
Dmitry E. Arkhipov ◽  
Alexander V. Lyubeshkin ◽  
Alexander D. Volodin ◽  
Alexander A. Korlyukov
Keyword(s):  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Total Contribution ◽  
X Ray ◽  
Weak Hydrogen Bonds ◽  
Intermolecular Bonding

The peculiarities of interatomic interactions formed by fluorine atoms were studied in four tosylate derivatives p-CH3C6H4OSO2CH2CF2CF3 and p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5, 7) using X-ray diffraction and quantum chemical calculations. Compounds p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5) were crystallized in several polymorph modifications. Analysis of intermolecular bonding was carried out using QTAIM approach and energy partitioning. All compounds are characterized by crystal packing of similar type and the contribution of intermolecular interactions formed by fluorine atoms to lattice energy is raised along with the increase of their amount. The energy of intra- and intermolecular F…F interactions is varied in range 0.5–13.0 kJ/mol. Total contribution of F…F interactions to lattice energy does not exceed 40%. Crystal structures of studied compounds are stabilized mainly by C-H…O and C-H…F weak hydrogen bonds. The analysis of intermolecular interactions and lattice energies in polymorphs of p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5) has shown that most stabilized are characterized by the least contribution of F…F interactions.

Which intermolecular interactions have a significant influence on crystal packing?

CrystEngComm ◽  
2014 ◽  
Vol 16 (30) ◽  
pp. 6852-6865 ◽  
Author(s):  
Robin Taylor
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Significant Influence ◽  
Crystal Packing ◽  
Simple Function ◽  
Calculated Energy

The tendency for an interaction to occur in crystal structures is not a simple function of its calculated energyin vacuo.

scholarly journals The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 799
Author(s):  
Maria V. Kashina ◽  
Daniil M. Ivanov ◽  
Mikhail A. Kinzhalov
Keyword(s):  
Dft Calculations ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Topological Analysis ◽  
Electron Localization ◽  
Halogen Bonds ◽  
Isocyanide Ligands ◽  
1D Chains

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

Design and Crystal Structures of Triple Helicates with Crystallographic IdealizedD3Symmetry:  The Role of Side Chain Effect on Crystal Packing

2002 ◽  
Vol 41 (23) ◽  
pp. 5978-5985 ◽  
Author(s):  
Guo Dong ◽  
Pang Ke-liang ◽  
Duan Chun-ying ◽  
He Cheng ◽  
Meng Qing-jin
Keyword(s):  
Crystal Structures ◽  
Crystal Packing ◽  
Side Chain
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