BibTex RIS Kaynak Göster

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

Yıl 2017, Cilt: 21 Sayı: 3, 767 - 773, 15.08.2017

Adnan Sağlam

Öz

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.

Anahtar Kelimeler

3C7HC Vibrational frequencies; IR; Raman spectra; DFT

Kaynakça

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Toplam 40 adet kaynakça vardır.

Ayrıntılar

Bölüm Makaleler
Yazarlar

Adnan Sağlam

Yayımlanma Tarihi 15 Ağustos 2017
Yayımlandığı Sayı Yıl 2017 Cilt: 21 Sayı: 3

Kaynak Göster

APA Sağlam, A. (2017). Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 21(3), 767-773. https://doi.org/10.19113/sdufbed.09372
AMA Sağlam A. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. SDÜ Fen Bil Enst Der. Aralık 2017;21(3):767-773. doi:10.19113/sdufbed.09372
Chicago Sağlam, Adnan. “Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-Hydroxycoumarin by Density Functional Theory”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21, sy. 3 (Aralık 2017): 767-73. https://doi.org/10.19113/sdufbed.09372.
EndNote Sağlam A (01 Aralık 2017) Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21 3 767–773.
IEEE A. Sağlam, “Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory”, SDÜ Fen Bil Enst Der, c. 21, sy. 3, ss. 767–773, 2017, doi: 10.19113/sdufbed.09372.
ISNAD Sağlam, Adnan. “Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-Hydroxycoumarin by Density Functional Theory”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21/3 (Aralık 2017), 767-773. https://doi.org/10.19113/sdufbed.09372.
JAMA Sağlam A. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. SDÜ Fen Bil Enst Der. 2017;21:767–773.
MLA Sağlam, Adnan. “Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-Hydroxycoumarin by Density Functional Theory”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 21, sy. 3, 2017, ss. 767-73, doi:10.19113/sdufbed.09372.
Vancouver Sağlam A. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. SDÜ Fen Bil Enst Der. 2017;21(3):767-73.
 Kapak Resmi İndir

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