Yıl 2017, Cilt 21, Sayı 3, Sayfalar 767 - 773 2017-08-15

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

Adnan SAĞLAM [1]

645 243

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.
3C7HC, Vibrational frequencies; IR; Raman spectra; DFT
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Yazar: Adnan SAĞLAM

Bibtex @ { sdufenbed382214, journal = {Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, issn = {}, eissn = {1308-6529}, address = {Süleyman Demirel Üniversitesi}, year = {2017}, volume = {21}, pages = {767 - 773}, doi = {10.19113/sdufbed.09372}, title = {Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory}, key = {cite}, author = {SAĞLAM, Adnan} }
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. Retrieved from http://dergipark.gov.tr/sdufenbed/issue/34610/382214
MLA SAĞLAM, A . "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 (2017): 767-773 <http://dergipark.gov.tr/sdufenbed/issue/34610/382214>
Chicago SAĞLAM, A . "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 (2017): 767-773
RIS TY - JOUR T1 - Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory AU - Adnan SAĞLAM Y1 - 2017 PY - 2017 N1 - DO - T2 - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 767 EP - 773 VL - 21 IS - 3 SN - -1308-6529 M3 - UR - Y2 - 2018 ER -
EndNote %0 Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory %A Adnan SAĞLAM %T Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory %D 2017 %J Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi %P -1308-6529 %V 21 %N 3 %R %U
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 (Ağustos 2017): 767-773.