Yoğunluk Fonksiyonel Teorisi (DFT) ile 3-Cyano-7-hydroxycoumarin molekülünün Titreşim Frekansı ve Moleküler Yapısı Üzerine Teorik ve Deneysel Bir Çalışma

Bu çalışmada 3-siyano-7-hidroksikumarin (3C7HC) molekülünün geometrik yapısı ve titreşim spektrumu deneysel ve teorik olarak incelendi. Deneysel olarak 3C7HC molekülünün FT-IR (infrared) ve FT-R (Raman) spektrumu, sırasıyla 4000- 400 cm-1 ve 3500-100 cm-1 aralığında elde edildi. Teorik olarak, 3C7HC molekülünün iki muhtemel konfigürasyonuna göre optimize geometrik yapıları, titreşim spektrumları ve bunlara karşılık gelen atamalar, yoğunluk fonksiyon teori (DFT) ile B3LYP 6-311++G(d,p) temel parametreleri kullanılarak yapıldı. Analizlerde, 3C7HC molekülünün CS simetri özelliği kullanıldı. 3C7HC molekülünün deneysel ve hesaplanan verilerinin birbirleri ile oldukça uyumlu olduğu görüldü.

Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory

In this research, geometrical structure and vibrational spectra of 3- cyano-7-hydroxycoumarin (3C7HC) were studied experimentally and theoretically. Experimentally, FT-IR (infrared) and FT-R (Raman) spectra of 3C7HC molecule were respectively obtained in the range of 4000-400 cm-1 and 3500-100 cm-1. Theoretically, the optimized geometric structures, vibrational spectra and corresponding assignments according to two possible configurations of the 3C7HC molecule were investigated using the density functional method (B3LYP) with 6- 311++G (d,p) basis set. When analyzes were performed, CS symmetry property of 3C7HC molecule was used. It was seen that the experimental and calculated data of the 3C7HC molecule were highly compatible with each other.

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