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<strong>Spectroscopic, Structural, Aromaticity and Electronic Properties of Isatoic Anhydride - Experimental and Theoretical Investigations</strong>

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Title Statement <strong>Spectroscopic, Structural, Aromaticity and Electronic Properties of Isatoic Anhydride - Experimental and Theoretical Investigations</strong>
 
Added Entry - Uncontrolled Name Azizoglu, Akin ; Balikesir University
Yildiz, Cem Burak; Aksaray University
Balikesir University
 
Uncontrolled Index Term others
NMR; FTIR; HOMO; LUMO; NICS1
 
Summary, etc. The paper compares the experimental FT-IR, <sup>1</sup>H- and <sup>13</sup>C-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), cc-pVTZ). 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 theoretical<sup>1</sup>H- and <sup>13</sup>C-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, <strong>2</strong>-<strong>10</strong>. In the X: O and Y: S derivative, <strong>4</strong>, sulphur substitution increases slightly the aromaticity of ISA skeleton
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2021-06-28 11:30:38
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/46416
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 59, ##issue.no## 6 (2021): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/46416/0
http://op.niscair.res.in/index.php/IJPAP/article/download/46416/465549202
http://op.niscair.res.in/index.php/IJPAP/article/download/46416/465549205
http://op.niscair.res.in/index.php/IJPAP/article/download/46416/465549235
 
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