7-Etil-6-klor-2-metilkromon ve 7-Etil-6-klorflavonun Sentezi ve Teorik Hesaplamaları

Year 2020, , 26 - 35, 13.03.2020

Bayhan Karabulut

https://doi.org/10.17798/bitlisfen.556653

Cited By: 2

Abstract

Bu
çalışmada, 7-Etil-6-klor-2-metil kroman ve 7-Etil-6-klorflavon bileşikleri
sentezlenip, teorik spektroskopik özellikleri B3LYP/6-31G (d,p) temel seti ile
araştırılmıştır. Sentezlenen bileşiklerin ilk olarak DFT yöntemi ve 6-31G (d,p)
temel setinden faydalanılarak optimizasyonları yapılmıştır. H-NMR, kimyasal
kayma değerleri hesaplanmış, teorik olarak hesaplanan değerlerin elde edilen
deneysel verilerle uyum içinde oldukları görülmüştür. Deneysel ve teorik
kimyasal kayma değerleri için korelasyon grafiği ile regrasyon analizleri
yapılmıştır. Bunlara ilaveten çalışılan bileşiklerin en yüksek dolu moleküler
orbital enerjisi (HOMO) ve en düşük boş moleküler orbital enerjisi (LUMO), bağ
uzunlukları, bağ açıları ve mulliken atomik yük değerleri hesaplanmıştır. HOMO
ve LUMO enerji değerlerinden yararlanılarak iyonizasyon potansiyeli elektron
ilgisi, elektronegatiflik,  kimyasal
sertlik, kimyasal yumuşaklık gibi parametrelerin hesaplamaları bir tablo
halinde sunulmuştur. 

Keywords

Kromon, Flavon, Molekül Orbital

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