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Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione

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Title Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione
 
Creator Evecen, Meryem
Tanak, Hasan
Duru, Gülcan
Meral, Seher
Ağar, Ayşen Alaman
 
Subject Isoindoline
DFT
TD-DFT
Vibrational calculations
Nonlinear optical properties
Reactivity descriptors
 
Description 1181-1191
2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic
methods. Density fuctional theory calculations of the molecular structure and vibrational spectra have been performed using the
B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)isoindoline-1,3-dione. The theoretical results are compared with
the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule
have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at
different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential,
interaction energies and nonlinear optical properties are predicted by the density functional theory calculations.
 
Date 2021-09-17T06:33:41Z
2021-09-17T06:33:41Z
2021-09
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/58108
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-A Vol.60A(09) [September 2021]