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

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Title Statement Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione<br />
 
Added Entry - Uncontrolled Name Evecen, Meryem ; Amasya University
Tanak, Hasan ; Amasya University
Duru, Gulcan ; Amasya University
Meral, Seher ; Sinop University
Agar, Aysen Alaman; Ondokuz Mayıs University
 
Uncontrolled Index Term spectroscopy, theoretical & quantum chemistry
Isoindoline, FT-IR, UV-Vis, DFT, TD-DFT
 
Summary, etc. 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.
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-09-22 11:53:15
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/42088
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 9 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/42088/465533102
 
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