Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole

Eryılmaz, Serpil; Gül, Melek; İnkaya, Ersin; İdil, Önder; Özdemir, Namık

doi:10.1016/j.molstruc.2016.05.081

Cited by 27 publications

(9 citation statements)

References 75 publications

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“…The C14 atom has a higher chemical shift than the other carbon atoms; because of the chlorine atom with the electron withdrawing character has caused its resonance value to observe at downfield. A similar substitution effect depending on the ortho-para position has identified in the studies involving other chlorophenyl groups [54,55]. [56] that indicates as 6.0-8.5 ppm for aromatic protons.…”

Section: Spectral Analysis 441 Vibrational Frequenciessupporting

confidence: 69%

Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri

Eryılmaz¹,

Gül²,

İnkaya³

2017

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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In this study, the structural properties of isophorone derivatives with π-conjugation obtained by aldol reactions have characterized by spectral analyses such as FT-IR, 1 H-NMR, and 13 C-NMR. The compounds have optimized using Density Functional Theory (DFT/B3LYP) method with 6-311G(d,p) basis set in the ground state and the geometric parameters have compared with the results obtained by X-ray Single Crystal diffraction technique. Also, the spectral results have examined along with calculated vibrational frequencies, 1 H-NMR, 13 C-NMR chemical shift values. To get information about the chemical stability of the compounds, some of the structure parameters (ionization potential, electron affinity, electronegativity, chemical hardness-softness, etc.) have been studied at the same theoretical level. Also, NLO properties and antioxidant activities of the compounds have investigated by using DPPH free radical scavenging, reducing power and metal chelating methods. Spectral and theoretical results are compatible with each other.

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Section: Spectral Analysis 441 Vibrational Frequenciessupporting

confidence: 69%

Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri

Eryılmaz¹,

Gül²,

İnkaya³

2017

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…The thirteen stretching (mode no. 9,11,15,16,19,21,23,24,26,28,30,34,35,36) carbon vibrations slouch in the region 400-2300 cm -1 and thirteen bending of vibrations slouch above the region 1300 cm -1 23 . From the research, the six similar carbon bonding can produce benzene the same time that ring vibrating the seven C-C stretching modes are scanned through FTIR in the region at 2222, 1649 …”

Section: C-c and C-c-c Vibrationsmentioning

confidence: 99%

“…In the fields such as telephoning, signal transferring and fiber optic cables, NLO enhance the functions for the developing technologies like frequency modulation, optical changing, optical controlling and optical logical circuits 25 . The first hyperpolarizability (β) polarizability (α) and anisotropy of polarizability 26 (Δα) of 5F2MLBN is calculated using DFT with the above basic set and can be evaluated using equations (1) (2) (3) respectively. The Table. 4 listed the numerical values of above mentioned parameters.…”

Section: Optical Propertymentioning

confidence: 99%

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Kumar¹,

Raman²

2017

Orient. J. Chem

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5-fluoro-2-methylbenzonitrile (5F2MLBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, non-linear optics (NLO) properties. The FT-IR (400-4000 cm -1 ) and FT-Raman spectra (50-3500 cm -1 ) of 5F2MLBN were recorded. The density functional HF methods with three higher basis sets were determined the molecular geometry, harmonic vibrational frequencies and bonding features of 5F2MLBN in the ground state. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

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“…Spectroscopic characterization with supported computational studies of organic compounds attract attention of researchers. Computational studies help us to better understand electronic properties of compounds, such as HOMO-LUMO (Öztürk and Gökçe, 2017), NLO (Eryılmaz et al, 2016), tautomeric equilibrium (Yıldırım et al, 2016) and prototropy (Albayrak Kaştaş et al, 2017). As a part of our ongoing studies about the derivatives of aminobenzoic acid (Yıldırım et al, 2015), we report spectroscopic and theoretical studies of 2-amino-3methylbenzoic acid.…”

Section: Introductionmentioning

confidence: 99%

Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Yıldırım¹

2018

Bilge International Journal of Science and Technology Research

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Detailed infrared spectrum in gas phase, NMR spectra analyses and theoretical studies of 2-amino-3-methylbenzoic acid were performed with DFT/B3LYP/6-311G+(2d,p) level of method in Gaussian 09W. Ground state molecular geometries of monomeric and dimeric structures were calculated in vacuum and compared to the experimental XRD results. Potential energy surface graphics of the proton transfer and torsional tautomerism process were obtained. Also, HOMA aromaticity chancing graphics were drowned in mentioned process. The IR band assignments and the decompositions of potential energy for each band were done using theoretical calculations. 1 H and 13 C NMR chemical shifts analyses were performed by using GIAO NMR calculations with SCRF solvent model.

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Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole

Cited by 27 publications

References 75 publications

Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri

Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

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