Spectroscopic, structural, aromaticity and electronic properties of isatoic anhydride - experimental and theoretical investigation

Basit Öğe Kaydı
dc.contributor.authorAzizoğlu, Akın
dc.contributor.authorYıldız, Cem Burak
dc.date.accessioned2021-11-02T10:26:08Z
dc.date.available2021-11-02T10:26:08Z
dc.date.issued2021
dc.departmentTeknik Bilimler Meslek Yüksekokulu
dc.description.abstractThe paper compares the experimental FT-IR, H-1- and C-13-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(1)H- and C-13-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.
dc.identifier.endpage446en_US
dc.identifier.issn0019-5596
dc.identifier.issn0975-1041
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage437en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/8562
dc.identifier.volume59en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherNational Institute of Science Communication and Information Resources
dc.relation.ispartofIndian Journal of Pure and Applied Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectNMR
dc.subjectFTIR
dc.subjectHOMO
dc.subjectLUMO
dc.subjectNICS
dc.titleSpectroscopic, structural, aromaticity and electronic properties of isatoic anhydride - experimental and theoretical investigation
dc.typeArticle

Dosyalar

Lisans paketi
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu