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Spectroscopic, Structural, Aromaticity and Electronic Properties of Isatoic Anhydride - Experimental and Theoretical Investigations

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Title Spectroscopic, Structural, Aromaticity and Electronic Properties of Isatoic Anhydride - Experimental and Theoretical Investigations
 
Creator Azizoglu, Akın
Yildiz, Cem Burak
 
Subject NMR
FTIR
HOMO
LUMO
NICS1
 
Description 437-446
The paper compares the experimental FT-IR, 1H- and 13C-NMR spectra of isatoic anhydride (ISA) with the Hartree-Fock
(HF) and Density Functional Theory (DFT) calculations using three different basis sets (6-31+G(d,p), 6-311+G(d,p), ccpVTZ).
The best compatibility between the experimental and theoretical FT-IR spectrum was observed with the use of
B3LYP/6-31+G(d,p) method for ISA. Furthermore, the theoretical1H- and 13C-NMR spectra interpreted by GIAO method
depict that the DFT formalism, particularly the B3LYP/6-311+G(d,p) theory of level, gives an accurate description of the
ISA experimental chemical shifts. The calculated structural data were also compared with experimental findings. The
statistical regression analyses show that the B3LYP/6-31+G(d,p) method results in a correct description of the ISA
crystallographic data. Moreover, the frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) map, and
NBO atomic charges of the ISA have been discussed at B3LYP/6-31+G(d,p) theory of level. The FMO analysis were used
to determine the charge transfer within ISA and some chemical descriptors such as ionization potential, electron affinity,
chemical hardness, softness, chemical potential and electro negativity. The Nucleus-Independent Chemical Shifts (NICS)
were also computed for ISA derivatives, 2-10. In the X: O and Y: S derivative, 4, sulphur substitution increases slightly the
aromaticity of ISA skeleton.
 
Date 2021-07-16T10:30:13Z
2021-07-16T10:30:13Z
2021-06
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/57721
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.59(06) [June 2021]