Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations

2020 ◽  
pp. 113133
Author(s):  
Juan J. Piña ◽  
Diego M. Gil ◽  
Hiram Pérez
Keyword(s):  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals (E,E)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone: synthesis, characterization, Hirshfeld surface analysis and antibacterial activity

2019 ◽  
Vol 75 (4) ◽  
pp. 506-511
Author(s):  
Fatiha Mahdi ◽  
Assia Sid ◽  
Rafika Bouchene ◽  
Paul Mosset ◽  
Thierry Roisnel
Keyword(s):  
Surface Analysis ◽  
New Product ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Ir And Raman

The title compound, (E,E)-3-methyl-2,5-bis(4-methylbenzylidene)cyclopentanone (MBMCP), C22H22O, was obtained by Claisen–Schmidt condensation of 4-methylbenzaldehyde with 3-methylcyclopentanone in good yield. The structure of MBMCP was studied using UV, FT–IR and Raman spectroscopy, single-crystal X-ray diffraction (XRD) measurements, and 1H and 13C nuclear magnetic resonance (NMR) spectroscopy. The molecular structure of MBMCP is fully extended in the E,E configuration. C—H...π stacking interactions play a significant role in the stabilization of the molecular packing. Hirshfeld surface analysis was used to quantify the non-covalent interactions in the crystal lattice. Microbiological studies were performed to investigate the antimicrobial activity of this new product.

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.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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