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

Author(s):

Datla Rajaniverma, Dasari Jagadeeswara Rao*, Shaikh Rameeza Begum, Vishnubolta Seetaramaiah, Yajjala Ramakrishna, Poonam Tandon and Thangavel Karthick   Pages 1 - 7 ( 7 )

Abstract:


Background: Non-Covalent interactions (NCIs) play a vital role in the chemical process. Certain Experimental and theoretical approaches provides information into the stronger and weaker interactions. In the present work, we have implemented a 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.

Method: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 to the surface. Also for precise identification of intermolecular interactions, mapping by normalized contact distance dnorm also considered. Fingerprint plot di vs de for various types of interactions were also provided.

Results:The Hirshfeld surface and finger print plot shows 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 hirshfeld surface analysis accounts the solid-state enviornment of the busulfan, crystallographic parameters and packing information. Hence, the interactions obtained for monomer and extended molecular framework in this work is more reliable to study the intermolecular interactions. The 2D finger print plots reveal the predominant O...H interactions within the crystal packing. In addition to O...H interactions, H...H interaction were also identified.

Keywords:

Busulfan, Solid State Calculations, Hirshfeld Surface, 2D Finger Print Plot, Electron Density

Affiliation:

Department of Physics, M.R.P.G College, Vizianagaram, A.P, Department of Engineering Physics, S.R.K.R Engineering College, Bhimavaram, A.P, Department of Engineering Physics, S.R.K.R Engineering College, Bhimavaram, A.P, Department of Engineering Physics, S.R.K.R Engineering College, Bhimavaram, A.P, Department of Engineering Physics, A.U College Engineering, Visakhapatnam, A.P, Department of Physics, University of Lucknow, 226 007, Uttar Pradesh, Department of Physics, School of Electrical and Electronics Engineering, Sastra Deemed University, Tamil Nadu



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