A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): Structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization Studies

Özdemir, Mecit; Sönmez, Mehmet; Şen, Fatih; Di̇nçer, Muharrem; Özdemir, Namık

doi:10.1016/j.saa.2014.08.131

Cited by 22 publications

(8 citation statements)

References 29 publications

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“…In this structure C39-C37-O38 bond angle has been calculated at 121.2 with B3LYP/6-311þþG(d,p) level and has been experimentally reported as 122.1 . For this angle similar calculations can be seen in the literature, 41,42 and generated values are very close to our calculated values. In the lactone group, C12¼O19 and C12-O20 bond lengths have been computed at 1.198 and 1.397 # A with B3LYP/6-311þþG(d,p), respectively.…”

Section: Geometric Structuresupporting

confidence: 92%

“…C37¼O38 bond length has been calculated at 1.217 # A with B3LYP/6-311þþG(d,p) level and observed as 1.212 # A experimentally. By Özdemir et al, 41 C¼O bond length has been computed at 1.234 # A with DFT/B3LYP method by 6-31þG(d,p) and reported as 1.225 # A experimentally for (4-benzoyl-5-phenyl-2-(pyridine-2-yl)-3,3-dihydropyrazolo[1,5-c]pyrimidin-7(6HÞ-one). For other similar molecule 2-benzoly-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide by Demir et al, 42 the C¼O bond lengths were computed at 1.211 # A/1.209 # A (B3LYP/B3PW91) with 6-311G(d,p) basis set and this bond length has been reported at 1.214 # A.…”

Section: Geometric Structurementioning

confidence: 99%

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Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

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In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto [2,3-d] [1,3] oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400 cm À1 ) and (4000-100 cm À1 ), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311þþG(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance ( 13 C and 1 H-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311þþG(d,p) level.

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Section: Geometric Structuresupporting

confidence: 92%

Section: Geometric Structurementioning

confidence: 99%

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

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“…The strong absorption bands at about 226 nm, 328 nm and 218 nm, 312 nm are observed in 1 and 2, respectively. The former may be associated with K band of the phenyl group, and the latter may attribute to R band of the C=O group [19].…”

Section: Spectroscopic Propertiesmentioning

confidence: 99%

“…The former may be associated with K band of the phenyl group, and the latter may attribute to R band of the C=O group [19]. …”

Section: Preparation Of Two Spiro Compoundsmentioning

confidence: 99%

Synthesis and Crystal Structures of Two Novel O, N-Containing Spiro Compounds

Zeng

Jiang

2016

Crystals

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“…because of its prominence in providing the key functions of optical switching, optical modulation, optical logic and optical memory for the emerging technologies in areas such as signal processing, telecommunications and optical interconnections [29,30]. The molecular polarizability and hyperpolarizability are calculated about 4.71 × 10 −30 esu and 2.61 × 10 −30 esu, respectively.…”

Section: Nbo Analysismentioning

confidence: 99%

Molecular Investigation and Nonlinear Optical Response of Dihydropyrimidinone: A Comparative Spectroscopic and Quantum Computational Studies

Dhandapani¹,

Adaikalaraj²,

Manivarman³

et al. 2017

Arch Chem Res

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Organic molecule ethyl-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate has been synthesized. The molecular structure has been characterized using FT-IR, FT-Raman, 1 H and 13 C-NMR spectral studies. The structure of the title molecule was theoretically investigated by DFT method using B3LYP/6-31G(d,p) basis set. The firm assignments of vibrational bands are allowed using experimental and computations. The nonlinear optical property of the title molecule has been calculated using first hyperpolarizability components. The intra-molecular charge transfer occurring in the molecule have been analyzed by NBO analysis. The electronic and charge transfer properties have been studied using frontier molecular orbitals. C-NMR spectra were recorded and calculated using the gauge independent atomic orbital (GIAO) method.

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A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): Structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization Studies

Cited by 22 publications

References 29 publications

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Synthesis and Crystal Structures of Two Novel O, N-Containing Spiro Compounds

Molecular Investigation and Nonlinear Optical Response of Dihydropyrimidinone: A Comparative Spectroscopic and Quantum Computational Studies

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