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

Tuba Özdemir; Halil Gökçe

doi:10.17776/csj.340497

Research Article

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

Year 2017, , 759 - 769, 08.12.2017

Tuba Özdemir , Halil Gökçe

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

Cited By: 1

Abstract

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.

Keywords

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

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