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A combined experimental and theoretical study on vibrational spectra of 3-pyridyl methyl ketone   
Yazarlar (3)
Doç. Dr. Sibel ÇELİK Doç. Dr. Sibel ÇELİK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Meryem Alp
Şenay Yurdakul
Gazi Üniversitesi, Türkiye
Devamını Göster
Özet
Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. In the theoretical calculations, the Becke three Lee-Yang-Parr functional with 6-311++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The infrared spectra were interpreted by using of normal coordinate analysis based on the scaled quantum mechanical force field. In addition, molecular electrostatic potential map, some thermodynamic parameters at different temperatures of compound were investigated.
Anahtar Kelimeler
DFT | electronic properties | 3-pyridyl methyl ketone | vibrational spectra
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Spectroscopy Letters
Dergi ISSN 0038-7010
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q3
Makale Dili İngilizce
Basım Tarihi 03-2020
Cilt No 53
Sayı 4
Sayfalar 234 / 248
Doi Numarası 10.1080/00387010.2020.1734840
Makale Linki https://www.tandfonline.com/doi/pdf/10.1080/00387010.2020.1734840?casa_token=N0DHD61DD5MAAAAA:plHIOoUlV_FLQRIXjgYLfsRkRLU6ERn08q2DHdceA7H36E8Pj-qkTeOR5iD8_ryMgsOwqc7g41ZKKA