Araştırma Makalesi
BibTex RIS Kaynak Göster

Yıl 2018, Cilt: 2 Sayı: 1, 56 - 73, 25.03.2018

Nuri Öztürk , Tuba Özdemir , Yelda Bingöl Alpaslan , Halil Gokce , Gökhan Alpaslan

https://doi.org/10.30516/bilgesci.354763
Cited By: 25

Öz

Kaynakça

  • 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.
  • Anderson, R.J., Bendell, D.J., Groundwater, P.W. (2004). Organic Spectroscopic Analysis, The Royal Society of Chemistry, Sanderland UK.

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

Yıl 2018, Cilt: 2 Sayı: 1, 56 - 73, 25.03.2018

Nuri Öztürk , Tuba Özdemir , Yelda Bingöl Alpaslan , Halil Gokce , Gökhan Alpaslan

https://doi.org/10.30516/bilgesci.354763
Cited By: 25

Öz

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.

Anahtar Kelimeler

NMR chemical shifts NLO properites Thermodynamic properties P-tert-butylphenyl salicylate Vibrational spectroscopy

Kaynakça

  • 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.
  • Anderson, R.J., Bendell, D.J., Groundwater, P.W. (2004). Organic Spectroscopic Analysis, The Royal Society of Chemistry, Sanderland UK.
Toplam 3 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Metroloji,Uygulamalı ve Endüstriyel Fizik, Malzeme Üretim Teknolojileri
Bölüm Araştırma Makaleleri
Yazarlar

Nuri Öztürk

Tuba Özdemir

Yelda Bingöl Alpaslan

Halil Gokce

Gökhan Alpaslan

Yayımlanma Tarihi 25 Mart 2018
Kabul Tarihi 7 Mart 2018
Yayımlandığı Sayı Yıl 2018 Cilt: 2 Sayı: 1

Kaynak Göster

APA Öztürk, N., Özdemir, T., Alpaslan, Y. B., Gokce, H., vd. (2018). Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of PTert-Butylphenyl Salicylate. Bilge International Journal of Science and Technology Research, 2(1), 56-73. https://doi.org/10.30516/bilgesci.354763

Cited By

Effects of hybrid steel/bamboo fibers on the static performance and microstructure of UHPC
Construction and Building Materials
https://doi.org/10.1016/j.conbuildmat.2024.139326
Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory
Advanced Theory and Simulations
https://doi.org/10.1002/adts.202400151
Computational study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of chrysogine
Computational and Theoretical Chemistry
https://doi.org/10.1016/j.comptc.2024.114649
Structural and vibrational studies of bis(l-alaninate)copper(II) crystal combined with density functional theory (DFT) calculations
Inorganica Chimica Acta
https://doi.org/10.1016/j.ica.2024.121971
Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E – A marine alkaloid with potent liver cancer inhibition
Journal of Molecular Liquids
https://doi.org/10.1016/j.molliq.2023.123514
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives
Journal of Molecular Liquids
https://doi.org/10.1016/j.molliq.2023.123185
Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives
Journal of Molecular Liquids
https://doi.org/10.1016/j.molliq.2023.122382
Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation
Computational and Theoretical Chemistry
https://doi.org/10.1016/j.comptc.2023.114163
Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase
Journal of Molecular Structure
https://doi.org/10.1016/j.molstruc.2023.135794
Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells
Journal of Molecular Liquids
https://doi.org/10.1016/j.molliq.2022.120674
Tautomeric, spectroscopic, electronic and NLO analyses of purpald (4-amino-3-hydrazino-5-mercapto-1,2,4-triazole)
Materials Today Communications
https://doi.org/10.1016/j.mtcomm.2022.103862
Identifying the meta, para and ortho isomers in octa(aminophenyl)silsesquioxane (OAPS) from joint experimental characterizations and theoretical predictions of the IR and NMR spectra
Journal of Molecular Structure
https://doi.org/10.1016/j.molstruc.2022.133510
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2′-3H-1,3-benzothiazole]-2-one
Journal of Molecular Liquids
https://doi.org/10.1016/j.molliq.2022.119234
Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
Molecules
https://doi.org/10.3390/molecules27072193
A density functional theory investigation on 1H-4-germapyridine-4-ylidene & the unsaturated heterocyclic substituted ones
Journal of Molecular Structure
Zahra Rostami
https://doi.org/10.1016/j.molstruc.2021.130427
Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative
ChemistrySelect
Halil Gökce
https://doi.org/10.1002/slct.202100927
Synthesis, Spectroscopic and Computational Analysis of 2-[(2-Sulfanyl-1H-benzo[d]imidazol-5-yl)iminomethyl]phenyl Naphthalene-2-sulfonate
Russian Journal of Organic Chemistry
G. Kotan
https://doi.org/10.1134/S1070428020110135
New Hydroxylated Cyclic and Acyclic Silylenes Via DFT
Silicon
Mojgan Ayoubi-Chianeh
https://doi.org/10.1007/s12633-020-00750-5
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterizations and quantum computational assessments of 1‑hydroxy-3-methyl-11H-pyrido[2,1-b] quinazolin-11-one
Journal of Molecular Structure
Sanae Lahmidi
https://doi.org/10.1016/j.molstruc.2021.131592
n-Tolilürenin (n= o, m, p) Yapısal, Spektroskopik ve Elektronik Özellikleri Üzerine DFT Analizleri
Karadeniz Fen Bilimleri Dergisi
Nuri ÖZTÜRK
https://doi.org/10.31466/kfbd.820541
Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on N-phenylpropanamide
Journal of the Institute of Science and Technology
Nuri Öztürk
https://doi.org/10.21597/jist.497231
Structural, Spectroscopic, Electronic and Molecular Docking Studies on (11R ,12 S )-16-Aminotetracyclo[6.6.2.02,7 .09,14 ]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ol
ChemistrySelect
Serdal Kaya
https://doi.org/10.1002/slct.201803732
Synthesis, spectroscopic characterization, DFT computations, nonlinear optical profile and molecular docking study of a novel chalcone derivative
Journal of Molecular Structure
Serdal Kaya
https://doi.org/10.1016/j.molstruc.2019.127270
Crystal structure, Hirshfeld surface, spectroscopic analyses, electronic properties, NLO profile and thermochemical study of an antispasmodic agent trimebutine
Journal of Molecular Structure
Mustafa Karaboyacı
https://doi.org/10.1016/j.molstruc.2019.127043
Hirshfeld Surface analysis, spectroscopic, biological studies and molecular docking of (4E)-4-((naphthalen-2-yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one
Journal of Molecular Structure
Naser E. Eltayeb
https://doi.org/10.1016/j.molstruc.2019.127315
 Kapak Resmi İndir