Hypericin molekülünün Moleküler Yapısı ve Titreşim Frekanlarının Deneysel ve Teorik olarak İncelenmesi

Yıl 2017, Cilt: 38 Sayı: 4, 759 - 769, 08.12.2017

Tuba Özdemir Halil Gökçe

https://doi.org/10.17776/csj.340497

Cited By: 1

Öz

Bu çalışmada hiperisin molekülünün titreşim
analizi FT-IR spektroskopisi ile deneysel olarak gerçekleştirildi. Aynı
zamanda, hiperisin molekülünün moleküler yapısı, geometrik parametreleri,
titreşim dalgaboyları, moleküler elektrostatik potansiyeli ile en yüksek ve en
düşük dolu orbital (HOMO-LUMO) analizleri Yoğunluk Fonksiyonel Teorisi ile
teorik olarak elde edildi. Titreşim dalgaboylarının literatür verileri ve
mevcut çalışmadan elde edilen deneysel sonuçlarla tutarlı olduğu gözlemlendi. 

Anahtar Kelimeler

Hiperisin, Titreşim Spektrumları, DFT, HOMO ve LUMO analizleri, MEP yüzeyi

Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule

Öz

In the present study, vibrational analysis of
hypericin molecule was experimentally performed using FT-IR spectroscopy. The
molecular structure, geometric parameters, vibrational wavenumbers, molecular
electrostatic potential and the highest and the lowest occupied molecular
orbital analyses of hypericin molecule were theoretically obtained with Density
Functional Theory. The vibrational wavenumbers were consistent with literature
and the experimental data obtained in the current study.    

Anahtar Kelimeler

Hypericin, Vibrational Spectra, DFT, HOMO and LUMO analyses, MEP surface

Kaynakça

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