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

Abstract

E)-4-Methoxy-2-(((4-methoxy-1H-indazol-3-yl)imino)methyl)phenol 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 6-311G(d,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.

Keywords

• Structure Characterization
• Hirshfeld Analysis
• 13C-NMR ve 1H-NMR
• IR/ Uv-Vis
• Indazole Schiff base
• DNA-ECT

Schiff Bazlı İndazol Bileşiğinin Yapı Karakterizasyonu ve Kuramsal Hesaplamalarla İncelenmesi

Abstract

Özet: (E)-4-Metoksi-2-(((4-metoksi-1H-indazol-3-il)imino)metil)fenol 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 Teorisi’nin 6-311G(d,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.

Keywords

• Yapı Karakterizasyonu
• Hirshfeld Analysis
• 13C-NMR ve 1H-NMR
• IR/ Uv-Vis
• İndazol Schiff baz
• DNA-ECT

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