2017

Benzoat esteri içeren kumarin yapılı bileşiğin deneysel ve kuantum kimyasal hesaplamarı

Çalışmanın amacı 4-Kumarinil-4-florobenzoatı sentezleyerek deneysel ve teorik özelliklerini tespit etmekti. 4- Kumarinil-4-florobenzoat, aroil bileşiklerinin nükleofilik katılma-ayırma reaksiyonu kullanılarak sentezlendi. Bu bağlamda 4-kumarinil 4-florobenzoat bileşiği, kuantum kimyasal hesaplamalar ve spektral teknikler kullanılarak hem deneysel hem de teorik olarak karakterize edilmiştir. Bileşiğin temel halde 1H ve 13C’ün nükleer manyetik rezonansları ve infrared spektroskopik değerleri hem deneysel olarak hem de teorik olarak hesaplandı (teorik hesaplamalar yapılırken yoğunluk fonksiyonel teorisi metodu kullanıldı). Hesaplanan infrared ve nükleer manyetik rezonan değerlerinin deneysel değerler ile uyumlu olduğu görüldü. Bileşiğin moleküler geometrisi, geometrik yapısı ve geometrik parametreler gibi kuantum kimyasal hesaplamarı 6-311G(d,p) temel seti ile hesaplandı. HOMO-LUMO arasındaki enerji farkı, kimyasal sertlik ve kimyasal yumuşaklık gibi elektronik özelliklerin kuantum kimyasal hesaplamarı yapıldı. 4-Kumarinil-4-florobenzoat‘ın moleküler elektrostatik potansiyel (MEP) yüzeyi elde edildi.Anahtar kelimeler: DFT, kumarin, HOM-LUMO, moleküler modelleme.

Experimental and quantum chemical calculations of coumarin-structured compound containing Benzoate ester

The aim of the study was to synthesize 4-Coumarinyl-4-fluorobenzoate and detect its experimental and theoretical properties. 4-Coumarinyl-4-fluorobenzoate was synthesized using by the nucleophilic adduction-separation reaction of aroyl compounds. In this context 4-coumarinyl 4-fluorobenzoate compound has been characterized both experimentally and theoretically by using quantum chemical calculations and spectral techniques. Nuclear magnetic resonances and infrared spectroscopic values of 1H and 13C in the basic state of the title compound were calculated both experimentally and theoretically (Density functional theory method was used while making theoretical calculations). It was seen that the calculated infrared and nuclear magnetic resonance values were compatible with the experimental values. Quantum chemical calculations such as the molecular geometry, geometric structure, and geometric parameters of the title compound were calculated with the 6-311G (d, p) basis set. Quantum chemical calculations of electronic properties such as energy difference between HOMO-LUMO, chemical hardness and chemical softness were made. Molecular electrostatic potential (MEP) surface of 4- Coumarinyl-4-fluorobenzoate was obtained.Keywords: DFT, coumarin, HOMO-LUMO, molecular modeling.

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