Experimental and DFT-based investigation of structural, spectroscopic, and electronic features of 6-Chloroquinoline

Etem Kose; Fehmi Bardak

Makale detayları

Experimental and DFT-based investigation of structural, spectroscopic, and electronic features of 6-Chloroquinoline

Yazarlar:

Etem Kose | Fehmi Bardak

Yayıncı:

Manisa Celal Bayar University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.19 Issue 3, pp.271-281

Belge Tipi:

Makale

Yayın Tarihi:

9/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001300001

pISSN:

1305-130X

Anahtar kelimeler:

Özet:

 In this study, molecular structure, spectroscopic, and electronic features of 6-chloroquinoline were studied via experimental techniques of FT-IR, UV-Vis, 1H and 13C NMR and electronic structure theory calculations with DFTB3LYP method and 6-311Gd,p basis set combination. The vibrational modes were assigned based on the potential energy distributions through the VEDA program. The gauge-invariant atomic orbital method was utilized to obtain nuclear magnetic resonance properties and chemical shifts and provided in comparison to the experimental data. Frontier molecular orbital properties and electronic absorption spectral properties, hence UV-Vis spectrum, were obtained by TD-DFT modeling. The chemical reactivity of the compound was explored based on frontier molecular orbital properties, molecular electrostatic potential surface characteristics, and atomic charge analysis. It has been achieved that the chlorine substitution significantly alters the reactive nature of quinoline moiety.

 In this study, molecular structure, spectroscopic, and electronic features of 6-chloroquinoline were studied via experimental techniques of FT-IR, UV-Vis, 1H and 13C NMR and electronic structure theory calculations with DFTB3LYP method and 6-311Gd,p basis set combination. The vibrational modes were assigned based on the potential energy distributions through the VEDA program. The gauge-invariant atomic orbital method was utilized to obtain nuclear magnetic resonance properties and chemical shifts and provided in comparison to the experimental data. Frontier molecular orbital properties and electronic absorption spectral properties, hence UV-Vis spectrum, were obtained by TD-DFT modeling. The chemical reactivity of the compound was explored based on frontier molecular orbital properties, molecular electrostatic potential surface characteristics, and atomic charge analysis. It has been achieved that the chlorine substitution significantly alters the reactive nature of quinoline moiety.

 In this study, molecular structure, spectroscopic, and electronic features of 6-chloroquinoline were studied via experimental techniques of FT-IR, UV-Vis, 1H and 13C NMR and electronic structure theory calculations with DFTB3LYP method and 6-311Gd,p basis set combination. The vibrational modes were assigned based on the potential energy distributions through the VEDA program. The gauge-invariant atomic orbital method was utilized to obtain nuclear magnetic resonance properties and chemical shifts and provided in comparison to the experimental data. Frontier molecular orbital properties and electronic absorption spectral properties, hence UV-Vis spectrum, were obtained by TD-DFT modeling. The chemical reactivity of the compound was explored based on frontier molecular orbital properties, molecular electrostatic potential surface characteristics, and atomic charge analysis. It has been achieved that the chlorine substitution significantly alters the reactive nature of quinoline moiety.

 In this study, molecular structure, spectroscopic, and electronic features of 6-chloroquinoline were studied via experimental techniques of FT-IR, UV-Vis, 1H and 13C NMR and electronic structure theory calculations with DFTB3LYP method and 6-311Gd,p basis set combination. The vibrational modes were assigned based on the potential energy distributions through the VEDA program. The gauge-invariant atomic orbital method was utilized to obtain nuclear magnetic resonance properties and chemical shifts and provided in comparison to the experimental data. Frontier molecular orbital properties and electronic absorption spectral properties, hence UV-Vis spectrum, were obtained by TD-DFT modeling. The chemical reactivity of the compound was explored based on frontier molecular orbital properties, molecular electrostatic potential surface characteristics, and atomic charge analysis. It has been achieved that the chlorine substitution significantly alters the reactive nature of quinoline moiety.

Makale detayları

Experimental and DFT-based investigation of structural, spectroscopic, and electronic features of 6-Chloroquinoline

Yazarlar: Etem Kose | Fehmi Bardak

Yayıncı: Manisa Celal Bayar University

Ana Başlıklar: Fiziksel Kimya (Diğer)

Dergi: Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.19 Issue 3, pp.271-281

Belge Tipi: Makale

Yayın Tarihi: 9/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001300001

pISSN: 1305-130X

6-chloroquinoline

DFT

IR

NMR

Sayı

Yazarlar:

Etem Kose | Fehmi Bardak

Yayıncı:

Manisa Celal Bayar University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.19 Issue 3, pp.271-281

Belge Tipi:

Makale

Yayın Tarihi:

9/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001300001

pISSN:

1305-130X