Abstract

In this article, we study the electric properties of two coumarin derivatives whose difference stems from the change of substituents at 3-position of the pendant benzene ring ( C 18 H 15 NO 3 ) and ( C 18 H 15 NO 4 ). We use the supermolecule approach to deal with the molecules under the effect of the crystalline environment to calculate dipole moment, linear polarizability, and second-order hyperpolarizability, for the isolated and embedded molecules, including the static and dynamic cases and the presence of solvents. The (hyper) polarizabilities were derived from an iterative process and an ab initio computational procedure. In addition, we also calculated the HOMO-LUMO energies; at this point, the objective is to verify the effect of the exchange of substituents on the Band-Gap energy, an important parameter related to the excitation properties of coumarin compounds.

Highlights

  • Coumarin and its derivatives have been investigated by several authors in the last few years due to their application in the pharmaceutical industry as a precursor reagent in the synthesis of a number of synthetic anticoagulants [1]

  • We investigate the non-linear optical (NLO) properties of two coumarin derivatives, 6-methyl-N-(3methilphenyl)-2-oxo-2H-chromene-3-carboxamide and N-(3-methoxophenyl)-6methyl-2-oxo-2H-chromene-3-carboxamide(compound II)

  • 1 shows the results of our theoretical and calculations obtained the MP2for with basis setTable for the dipole moment components average dipolevia moment the two+coumarin basis set for dipole moment components and average dipole moment foratthe coumarin derivatives

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Summary

Introduction

Coumarin and its derivatives have been investigated by several authors in the last few years due to their application in the pharmaceutical industry as a precursor reagent in the synthesis of a number of synthetic anticoagulants [1]. Coumarins display anticancer, antiviral, anti-inflammatory and anti-oxidant biological properties. Coumarin and its derivatives work as well-known laser dyes [2,3,4] and useful probes in different photochemical and chemical studies. Most coumarins are highly fluorescent, a property that qualifies them for several applications, e.g., as high-efficiency dye-sensitized solar cells [5,6,7]. Other properties of coumarins come from an important building block, due to their synthetic accessibility and substitution variability. In view of their structural diversity and potential applications in different areas of science, they play an important role in the modifications of different properties displayed by the introduction of different substituents into the heterocyclic ring

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