Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles

CrystEngComm ◽  
2018 ◽  
Vol 20 (19) ◽  
pp. 2681-2697 ◽  
Author(s):  
Perumal Venkatesan ◽  
Margarita Cerón ◽  
Subbiah Thamotharan ◽  
Fernando Robles ◽  
M. Judith Percino
Keyword(s):  
Quantitative Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A detailed experimental and theoretical investigation on the intermolecular interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles is reported and different π staking motifs observed in these structures.

Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

2021 ◽  
Vol 45 (4) ◽  
pp. 2249-2263
Author(s):  
Pretam Kumar ◽  
Snehasis Banerjee ◽  
Anu Radha ◽  
Tahira Firdoos ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Supramolecular Organization ◽  
Π Interactions ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

Conformational preferences of N-acetyl-N′-methylprolineamide in different media: a 1H NMR and theoretical investigation

2019 ◽  
Vol 43 (4) ◽  
pp. 1757-1763 ◽  
Author(s):  
Carolyne B. Braga ◽  
Weslley G. D. P. Silva ◽  
Roberto Rittner
Keyword(s):  
1H Nmr ◽  
Theoretical Investigation ◽  
Conformational Preferences ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The conformational preferences and role of non-covalent interactions on the geometries of Ac–Pro–NHMe were elucidated in isolated phase and solution.

Molecular Interactions within the Crystal Packing of Busulfan (DNA Cross-Linking Agent) by Hirshfeld Surface Analysis

2020 ◽  
Vol 10 (3) ◽  
pp. 199-205
Author(s):  
Datla Rajaniverma ◽  
Dasari J. Rao ◽  
Shaikh R. Begum ◽  
Vishnubolta Seetaramaiah ◽  
Yajjala Ramakrishna ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Crystallographic Structure ◽  
Surface Mapping ◽  
Fingerprint Plot ◽  
Theoretical Approaches ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Background: Non-Covalent Interactions (NCIs) play a vital role in the chemical process. Certain Experimental and theoretical approaches provide information about the stronger and weaker interactions. In the present work, we have implemented Hirshfeld charges based surface mapping to find the weaker interactions between the molecules of busulfan. Objective: The main objective of this work is to recognize the non-covalent interactions which are not simply drawn from the experimental and conventional theoretical approach. It aims to provide more insightful information into the crystallographic structure. Methods: In the present work, we have implemented a Hirshfeld surface mapping which incorporates periodic boundary conditions of the crystalline geometry. Each point of the isosurface is defined by two distances i.e. de, the distance from the point to the nearest atom outside to the surface and di, the distance to the nearest atom inside the surface. Also, for precise identification of intermolecular interactions, mapping by normalized contact distance dnorm is also considered. Fingerprint plot di vs de for various types of interactions were also provided. Results: The Hirshfeld surface and fingerprint plot show the very weak H···H interactions in addition to the O···H interactions. This enables the visualization of very weak interactions. Conclusion: This proposed work on Hirschfeld surface analysis accounts for the solidstate environment of the busulfan, crystallographic parameters and packing information. Hence, the interactions obtained for monomer and extended molecular framework in this work are more reliable to study the intermolecular interactions. The 2D finger print plots revealed the predominant O⋅⋅⋅H interactions within the crystal packing. In addition to O⋅⋅⋅H interactions, H⋅⋅⋅H interaction were also identified.

scholarly journals Non-covalent interactions of Cysteine onto C60, C59Si, and C59Ge: A DFT study

2021 ◽  
Author(s):  
Mohsen Doust Mohammadi ◽  
hewa Y abdullah
Keyword(s):  
Intermolecular Interactions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Amino Acid Molecule ◽  
The Density Functional Theory ◽  
Structure Of Nanomaterials ◽  
Non Covalent Interactions ◽  
Silicon And Germanium ◽  
D Model ◽  
Covalent Interactions

Abstract The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between Cysteine (C3H7NO2S) and fullerene nanocages, C60, in a vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and favored physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped C60, and this capability could be used to design a nanocarrier to detect Cysteine amino acids.

scholarly journals Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions

Crystals ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 668 ◽  
Author(s):  
Prashant Kumar ◽  
Małgorzata Katarzyna Cabaj ◽  
Paulina Maria Dominiak
Keyword(s):  
Intermolecular Interactions ◽  
Critical Points ◽  
Electrostatic Interactions ◽  
Point Of View ◽  
Ionic Crystals ◽  
Interaction Energies ◽  
Electron Densities ◽  
Charge Densities ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Understanding intermolecular interactions in crystals of molecular ions continues to be difficult. On the one hand, the analysis of interactions from the point of view of formal charges of molecules, similarly as it is commonly done for inorganic ionic crystals, should be performed. On the other hand, when various functional groups are present in the crystal, it becomes natural to look at the interactions from the point of view of hydrogen bonding, π…π stacking and many other kinds of non-covalent atom–atom bonding. Often, these two approaches seem to lead to conflicting conclusions. On the basis of experimental charge densities of cytosinium chloride, adeninium chloride hemihydrate, and guanine dichloride crystals, with the help of theoretical simulations, we have deeply analysed intermolecular interactions among protonated nucleobases, chloride anions and water molecules. Here, in the second paper of the series of the two (Kumar et al., 2018, IUCrJ 5, 449–469), we focus on applying the above two approaches to the large set of dimers identified in analysed crystals. To understand electrostatic interactions, we analysed electrostatic interaction energies (Ees) computed directly from molecular charge densities and contrasted them with energies computed only from net molecular charges, or from a sum of electric multipolar moments, to find the charge penetration contribution to Ees. To characterize non-covalent interactions we performed topological analyses of crystal electron densities and estimated their interaction energies (EEML) from properties of intermolecular bond critical points. We show that the overall crystal architecture of the studied compounds is governed by the tight packing principle and strong electrostatic attractions and repulsions between ions. Many ions are oriented to each other in a way to strengthen attractive electrostatic interactions or weaken strong repulsion, but not all of them. Numerous bond critical points and bond paths were found between ions, including nucleobase cations despite their overall repulsive interactions. It is clear there is no correlation between EEML and Ees. However, strong relation between EEML and the charge penetration component of Ees is observed. The relation holds regardless of interaction types or whether or not interacting molecules bear the same or opposite charges. Thus, a charge density-based approach for computing intermolecular interaction energies and the atom–atom approach to analyse non-covalent interactions do complement each other, even in ionic systems.

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.

Sign in / Sign up

Export Citation Format

Share Document