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

Adnan Sağlam

doi:10.19113/sdufbed.09372

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

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, C_S 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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Ayrıntılar

Birincil Dil

Türkçe

Konular

-

Bölüm

-

Yazarlar

Adnan Sağlam

Yayımlanma Tarihi

15 Ağustos 2017

Gönderilme Tarihi

4 Mayıs 2017

Kabul Tarihi

-

Yayımlandığı Sayı

Yıl 2017 Cilt: 21 Sayı: 3

DOI

https://doi.org/10.19113/sdufbed.09372

IZ

https://izlik.org/JA72DF83EA

Kaynak Göster

RIS / Bibtex

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

1.Sağlam A. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 2017;21(3):767-773. doi:10.19113/sdufbed.09372

Chicago

Sağlam, Adnan. 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): 767-73. 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

[1]A. Sağlam, “Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory”, Süleyman Demirel Üniv. Fen Bilim. Enst. Derg., c. 21, sy 3, ss. 767–773, Ara. 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 (01 Aralık 2017): 767-773. https://doi.org/10.19113/sdufbed.09372.

JAMA

1.Sağlam A. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 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, Aralık 2017, ss. 767-73, doi:10.19113/sdufbed.09372.

Vancouver

1.Adnan Sağlam. Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 01 Aralık 2017;21(3):767-73. doi:10.19113/sdufbed.09372

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