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

Abstract

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.

Keywords

3C7HC,Vibrational frequencies; IR; Raman spectra; DFT

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Details

Primary Language

Turkish

Subjects

-

Journal Section

-

Authors

Adnan Sağlam

Publication Date

August 15, 2017

Submission Date

May 4, 2017

Acceptance Date

-

Published in Issue

Year 2017 Volume: 21 Number: 3

DOI

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

IZ

https://izlik.org/JA72DF83EA

Cite

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. J. Nat. Appl. Sci. 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 (December 1, 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”, J. Nat. Appl. Sci., vol. 21, no. 3, pp. 767–773, Dec. 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 (December 1, 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. J. Nat. Appl. Sci. 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, vol. 21, no. 3, Dec. 2017, pp. 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. J. Nat. Appl. Sci. 2017 Dec. 1;21(3):767-73. doi:10.19113/sdufbed.09372

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