Yıl 2018, Cilt 2, Sayı 1, Sayfalar 56 - 73 2018-03-25

Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate

Nuri Öztürk [1] , Tuba Özdemir [2] , Yelda Bingöl Alpaslan [3] , Halil Gokce [4] , Gökhan Alpaslan [5]

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The spectroscopic investigations of p-tert-butylphenyl salicylate (C17H18O3) molecule were performed using 13C and 1H NMR chemical shifts, FT-IR and Raman spectroscopies. Molecular geometric optimizations, vibrational frequencies, Carbon-13 and Proton NMR chemical shifts (in vacuum and chloroform), HOMO-LUMO properties, natural bond orbital (NBO) analysis, nonlinear optical properties and thermodynamic parameters of p-tert-butylphenyl salicylate molecule was studied using B3LYP, B3PW91, M06-2X and CAM-B3LYP functionals in DFT method at the 6-311++G(d,p) basis set. NBO analysis was carried out to investigate the intramolecular hyrogen bonding (O-H...O) in the title molecule. Some of the molecular properties such as ionization potential (I), electron affinity (A), chemical hardness (h), chemical softness (z), electronegativity (χ), chemical potential (μ) and electrophilicity index (w) parameters were determined via HOMO and LUMO energies of the title molecule. Also, quantum chemical computations were performed to determine the dipole moment (µtotal), mean polarizability (α), anisotropy of the polarizability (∆α) and first hyperpolarizability (β0) values. Thermochemical properties of the title molecule were investigated with the aforementioned calculation levels. The recorded experimental spectroscopic results were found to be in good agreement with the computed data.

NMR chemical shifts, NLO properites, Thermodynamic properties, P-tert-butylphenyl salicylate, Vibrational spectroscopy
  • AIST, (2017). National Institute of Advanced Industrial Science and Technology Spectral Database for Organic Compounds, SDBS.http://sdbs.db.aist.go.jp/sdbs/cgibin/cre_index.cgi, (Accessed on 10 March 2017).
  • Alpaslan, Y.B., Gökce, H., Alpaslan, G., Macit, M. (2015). Spectroscopic Characterization and Density Functional Studies of (Z)-1-[(2-methoxy-5-(trifluoromethyl)phenylamino)methylene]naphthalene-2(1H)-one, Journal of Molecular Structure, 1097, 171-180.
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Birincil Dil en
Konular Fizik ve Fizik Mühendisliği, Malzeme Bilimi
Dergi Bölümü Araştırma Makaleleri
Yazarlar

Yazar: Nuri Öztürk
Ülke: Turkey


Yazar: Tuba Özdemir

Yazar: Yelda Bingöl Alpaslan

Yazar: Halil Gokce

Yazar: Gökhan Alpaslan

Bibtex @araştırma makalesi { bilgesci354763, journal = {Bilge International Journal of Science and Technology Research}, issn = {2587-0742}, eissn = {2587-1749}, address = {Kutbilge Akademisyenler Derneği}, year = {2018}, volume = {2}, pages = {56 - 73}, doi = {10.30516/bilgesci.354763}, title = {Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate}, key = {cite}, author = {Alpaslan, Yelda Bingöl and Özdemir, Tuba and Öztürk, Nuri and Gokce, Halil and Alpaslan, Gökhan} }
APA Öztürk, N , Özdemir, T , Alpaslan, Y , Gokce, H , Alpaslan, G . (2018). Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate. Bilge International Journal of Science and Technology Research, 2 (1), 56-73. DOI: 10.30516/bilgesci.354763
MLA Öztürk, N , Özdemir, T , Alpaslan, Y , Gokce, H , Alpaslan, G . "Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate". Bilge International Journal of Science and Technology Research 2 (2018): 56-73 <http://dergipark.gov.tr/bilgesci/issue/36277/354763>
Chicago Öztürk, N , Özdemir, T , Alpaslan, Y , Gokce, H , Alpaslan, G . "Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate". Bilge International Journal of Science and Technology Research 2 (2018): 56-73
RIS TY - JOUR T1 - Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate AU - Nuri Öztürk , Tuba Özdemir , Yelda Bingöl Alpaslan , Halil Gokce , Gökhan Alpaslan Y1 - 2018 PY - 2018 N1 - doi: 10.30516/bilgesci.354763 DO - 10.30516/bilgesci.354763 T2 - Bilge International Journal of Science and Technology Research JF - Journal JO - JOR SP - 56 EP - 73 VL - 2 IS - 1 SN - 2587-0742-2587-1749 M3 - doi: 10.30516/bilgesci.354763 UR - http://dx.doi.org/10.30516/bilgesci.354763 Y2 - 2018 ER -
EndNote %0 Bilge International Journal of Science and Technology Research Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate %A Nuri Öztürk , Tuba Özdemir , Yelda Bingöl Alpaslan , Halil Gokce , Gökhan Alpaslan %T Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate %D 2018 %J Bilge International Journal of Science and Technology Research %P 2587-0742-2587-1749 %V 2 %N 1 %R doi: 10.30516/bilgesci.354763 %U 10.30516/bilgesci.354763