Structure Characterization of Schiff-Based Indazole Compound and Investigation with Theoretical Calculations

Enis Güzel; Aliye Ertürk; Metin Yavuz

Makale detayları

Structure Characterization of Schiff-Based Indazole Compound and Investigation with Theoretical Calculations

Yazarlar:

Enis Güzel | Aliye Ertürk | Metin Yavuz

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atom ve Molekül Fiziği | Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.472-482

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001332872

pISSN:

1308-6529

Anahtar kelimeler:

Özet:

 E-4-Methoxy-2-4-methoxy-1H-indazol-3-yliminomethylphenol compound was structurally characterized using IR, UV-Vis, 13C-NMR  1H-NMR and X-ray diffraction methods and it was determined that the compound structure was in the enol-imine form. Hirshfeld surface analysis was used to visualize the 3-dimensional surface properties of the molecular structure. The 6-311Gd,p basis set of Density Functional Theory was used to determine the theoretical properties of the molecular structure. The UV-Vis spectra of the title compound were prepared in DMSO at a concentration of 5x10-5 M. 13C-NMR and 1H-NMR characterization analyses were given comparatively experimentally and theoretically. Detailed studies were made on the electrophilic nature, nucleophilic nature and chemical activities of the molecular structure with the help of theoretical calculations. As a result of these studies, we reached information on frontier molecular orbitals, hardness, softness, mulliken population analysis charges, MEP and contour surfaces. In addition, we combined our molecular structure theoretically with the basic building blocks of DNA, adenine, cytosine, guanine and thymine bases and made calculations. As a result of these calculations, ECT electrophilic based charge transfer method and DN charge transfer were used to investigate the charge transfer and electrophilic and nucleophilic nature of the molecular structure.

 E-4-Methoxy-2-4-methoxy-1H-indazol-3-yliminomethylphenol compound was structurally characterized using IR, UV-Vis, 13C-NMR  1H-NMR and X-ray diffraction methods and it was determined that the compound structure was in the enol-imine form. Hirshfeld surface analysis was used to visualize the 3-dimensional surface properties of the molecular structure. The 6-311Gd,p basis set of Density Functional Theory was used to determine the theoretical properties of the molecular structure. The UV-Vis spectra of the title compound were prepared in DMSO at a concentration of 5x10-5 M. 13C-NMR and 1H-NMR characterization analyses were given comparatively experimentally and theoretically. Detailed studies were made on the electrophilic nature, nucleophilic nature and chemical activities of the molecular structure with the help of theoretical calculations. As a result of these studies, we reached information on frontier molecular orbitals, hardness, softness, mulliken population analysis charges, MEP and contour surfaces. In addition, we combined our molecular structure theoretically with the basic building blocks of DNA, adenine, cytosine, guanine and thymine bases and made calculations. As a result of these calculations, ECT electrophilic based charge transfer method and DN charge transfer were used to investigate the charge transfer and electrophilic and nucleophilic nature of the molecular structure.

 E-4-Methoxy-2-4-methoxy-1H-indazol-3-yliminomethylphenol compound was structurally characterized using IR, UV-Vis, 13C-NMR  1H-NMR and X-ray diffraction methods and it was determined that the compound structure was in the enol-imine form. Hirshfeld surface analysis was used to visualize the 3-dimensional surface properties of the molecular structure. The 6-311Gd,p basis set of Density Functional Theory was used to determine the theoretical properties of the molecular structure. The UV-Vis spectra of the title compound were prepared in DMSO at a concentration of 5x10-5 M. 13C-NMR and 1H-NMR characterization analyses were given comparatively experimentally and theoretically. Detailed studies were made on the electrophilic nature, nucleophilic nature and chemical activities of the molecular structure with the help of theoretical calculations. As a result of these studies, we reached information on frontier molecular orbitals, hardness, softness, mulliken population analysis charges, MEP and contour surfaces. In addition, we combined our molecular structure theoretically with the basic building blocks of DNA, adenine, cytosine, guanine and thymine bases and made calculations. As a result of these calculations, ECT electrophilic based charge transfer method and DN charge transfer were used to investigate the charge transfer and electrophilic and nucleophilic nature of the molecular structure.

 Özet: E-4-Metoksi-2-4-metoksi-1H-indazol-3-iliminometilfenol bileşiği IR, Uv-Vis, 13C-NMR  1H-NMR ve X-ışını kırınımı yöntemleri kullanılarak yapısal karakterizasyonu yapıldı ve bileşik yapısının enol-imin formunda şekillendiği belirlendi. Moleküler yapının 3-boyutlu yüzey özelliklerini görselleştirmek için Hirshfeld yüzey analizi kullanıldı. Moleküler yapının kuramsal özelliklerinin belirlenmesinde Yoğunluk Fonksiyonel Teorisinin 6-311Gd,p baz setinden yararlanıldı. Başlık bileşiğinin UV-Vis spektrumları DMSO içinde 5x10-5 M konsantrasyonda hazırlandı. 13C-NMR ve 1H-NMR karakterizasyon analizleri deneysel ve kuramsal olarak karşılaştırmalı olarak verildi. Kuramsal hesaplamalar yardımıyla moleküler yapının elektrofilik doğası, nükleofilik doğası, kimysal aktiviteleri hakkında ayrıntılı çalışmalar yapıldı. Bu çalışmalar sonucunda frontier moleküler orbitallar, sertlik, yumaşaklık, mulliken popülasyon analiz yükleri, MEP ve kontür yüzeyleri hakkında bilgilere ulaştık. Ek olarak, DNA temel yapı taşları olan adenin, sitozin, guanin ve timin bazları ile moleküler yapımızı kuramsal olarak birleştirdik ve hesaplamlar yaptık. Bu hesaplamalar sonucunda moleküler yapının yük transferini ve elektrofilik ve nükleofilik doğasını araştımak için ECT elektrofilik tabanlı yük transferi yöntemi ve DN yük transferi kullanıldı.

Makale detayları

Structure Characterization of Schiff-Based Indazole Compound and Investigation with Theoretical Calculations

Yazarlar:

Enis Güzel | Aliye Ertürk | Metin Yavuz

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atom ve Molekül Fiziği | Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.472-482

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001332872

pISSN:

1308-6529

Structure Characterization

Hirshfeld Analysis

13C-NMR ve 1H-NMR

IR/ Uv-Vis

Indazole Schiff base

DNA-ECTYapı Karakterizasyonu

Hirshfeld Analysis

13C-NMR ve 1H-NMR

IR/ Uv-Vis

İndazol Schiff baz

DNA-ECT

Sayı

Makale detayları

Yazarlar: Enis Güzel | Aliye Ertürk | Metin Yavuz

Yayıncı: Süleyman Demirel University

Ana Başlıklar: Atom ve Molekül Fiziği | Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi

Dergi: Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.472-482

Belge Tipi: Makale

Yayın Tarihi: 12/2024

Belge Dili: Türkçe

Document ID (Org No.): 2001332872

pISSN: 1308-6529

Sayı

Yazarlar:

Enis Güzel | Aliye Ertürk | Metin Yavuz

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atom ve Molekül Fiziği | Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.472-482

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001332872

pISSN:

1308-6529