Abstract
The present manuscript describes an in-depth analysis of various interactions present in the crystal structure of formyl coumarins using Crystal explorer 17.0. Element based interactions were quantified by the decomposition of generated 3D surfaces into 2D fingerprint regions. DFT methods were used to explore electrostatic parameters, global and local reactivity descriptors. Electrophilicity based charge transfer (ECT) analysis was done to explore the probability of charge transfer between formyl coumarins and DNA base pairs. The reactivity and selectivity of different formyl coumarins have been accessed using Fukui functions in their reduced form. Non-bonding orbital (NBO) analysis revealed the presence of various hyperconjugative interactions and their stabilization energy in formyl coumarins. Non-linear optical properties are presented in terms of first order hyperpolarizibility (β0), where maximum β0 is observed for C4 (1.64 × 10-30esu.) which is found to be 2 times greater than that of p-nitroaniline. Molecular electrostatic potential (MEP) plots are mapped in terms of electron density.
Highlights
Exploring intermolecular and intramolecular interactions using theoretical methods has always been an area of attraction for chemists, as it opens new horizons in the field of structural chemistry
In view of the above discussed facts, we have explored the detailed intermolecular interactions using the Hirshfeld surface, molecular fingerprint for halogen substituted formyl coumarins
Halogen substituted formyl coumarins selected for the present study have been retrieved from the crystallographic center for data collection (CCDC) using CCDC number
Summary
Exploring intermolecular and intramolecular interactions using theoretical methods has always been an area of attraction for chemists, as it opens new horizons in the field of structural chemistry. Supramolecular assembly of molecules depends to a great extent on the presence of non-covalent interactions such as aromatic π-stacking, strong and directional hydrogen bonds[2,3]. Density functional theory (DFT) has been established as a vibrant tool in computational chemistry for determining molecular structure and predicting electrostatic properties[13–15]. The non-linear optical properties of a molecule can be assessed by means of hyper-polarizabilities calculated using DFT based methods[19, 27]. In view of the above discussed facts, we have explored the detailed intermolecular interactions using the Hirshfeld surface, molecular fingerprint for halogen substituted formyl coumarins. The electrostatic properties, NBO and NLO associated with these molecules have been explored using DFT based methods
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