Open AccessExploring intermolecular interactions in some halogen substituted formyl coumarins and their DFT studies
Author(s) -
Gulab Singh,
Khalid Hussain,
Rekha Gaba
Publication year - 2022
Publication title -
current chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.196
H-Index - 5
eISSN - 1927-7296
pISSN - 1927-730X
DOI - 10.5267/j.ccl.2021.11.002
Subject(s) - chemistry , natural bond orbital , fukui function , reactivity (psychology) , electrophile , intermolecular force , computational chemistry , halogen , density functional theory , crystal (programming language) , charge (physics) , molecule , alkyl , organic chemistry , medicine , alternative medicine , pathology , computer science , programming language , catalysis , physics , quantum mechanics
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.