Yeni Schiff Bazı Türevli Tiyosemikarbazonların Sentezi, Yapı Karakterizasyonu ve Teorik Çalışmaları

Abstract

Çeşitli aldehit türevlerinin tiyosemikarbazit ile kondenzasyonu yoluyla bir dizi yeni Schiff bazı türevi tiyosemikarbazon (1-4) sentezlendi. Ana ara ürün olan tiyosemikarbazit, izotiyosiyanatın hidrazin monohidrat ile reaksiyonuyla hazırlandı. Bileşiklerin yapıları ve saflığı, 1H ve 13C NMR, FT-IR ve elementel analiz gibi spektroskopik tekniklerle belirlendi. Ayrıca, bileşiklerin kararlılığını ve reaktivitesini daha ayrıntılı olarak incelemek için yoğunluk fonksiyonel teorisi (DFT) hesaplamaları yapıldı. Bu hesaplamalar, bileşiklerin yapısal ve elektronik özelliklerine kapsamlı ve karşılaştırmalı bir bakış açısı sağladı. Bileşiklerin nükleofilik ve elektrofilik özellikleri, küresel reaktivite parametrelerinin hesaplanmasıyla değerlendirildi ve bileşiklerin elektronik özelliklerini ve reaktivitesini düzenlemede ikame edicilerin rolü incelendi. Ayrıca, molekül içi etkileşimleri karakterize etmek için QTAIM ve IRI analizleri kullanıldı.

Keywords

• Schiff bazı
• Tiyosemikarbazon
• Spektroskopik teknikler
• DFT hesaplamaları

Supporting Institution

Bu çalışma herhangi bir kuruluş tarafından desteklenmemiştir.

Project Number

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

Ethical Statement

Etik Kurulu'ndan onay alınmasına gerek yoktur.

Thanks

Bu makalede bildirilen DFT hesaplamaları kısmen TÜBİTAK ULAKBİM, Yüksek Başarımlı ve Grid Hesaplama Merkezi'nde (TRUBA kaynakları) gerçekleştirilmiştir.

Synthesis, Structure Characterization, and Theoretical Studies of New Schiff Base Derived Thiosemicarbazones

Abstract

A series of new Schiff base-derived thiosemicarbazones (compounds 1–4) were synthesized via the condensation of various aldyhde derivatives with thiosemicarbazide. The key intermediate, thiosemicarbazide, was prepared by the reaction of isothiocyanate with hydrazine monohydrate. The structures and purity of the compounds were definited through spectroscopic techniques, including 1H and 13C NMR, FT-IR, and elemental analysis. Furthermore, density functional theory (DFT) calculations were performed to investigate the stability and reactivity of the compounds in greater detail. These calculations provided comprehensive and comparative insights into the structural and electronic properties of the compounds. The nucleophilic and electrophilic characteristics of the compounds were assessed through the calculation of global reactivity parameters, and the role of substituents in modulating the electronic properties and reactivity of the compounds was examined. Additionally, QTAIM and IRI analyses were employed to characterize intramolecular interactions.

Keywords

• Schiff base
• Thiosemicarbazone
• Spectroscopic techniques
• DFT calculations

Supporting Institution

This study was not supported by any organization.

Project Number

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

Ethical Statement

No approval from the Board of Ethics is required.

Thanks

The DFT calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

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