Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule

Taşal, Erol; Kumalar, Mustafa

doi:10.1016/j.saa.2012.07.060

Cited by 19 publications

(5 citation statements)

References 32 publications

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“…It is predicted that the endocyclic bond angles close to tetrahedral geometry (109.2°-110.5°) and torsion angles are in the range of 57.66°-60°. These values are in agreement with the piperazine analog molecules [19]. Piperazine in chair conformation may appear in two forms, with an equatorial or axial electron pair attached to nitrogen atom, the former one is more stable than the later.…”

Section: Structure Descriptionsupporting

confidence: 88%

Synthesis and Physico-Chemical Studies of a New Noncentrosymmetric Bis[N-(2-hydroxyethyl)piperazine-1,4-diium] Tetrakis(hydrogen oxalate) Trihydrate: [C6H16N2O]2(HC2O4)4·3H2O

2015

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The new noncentrosymmetric oxalate with the general formula [C 6 H 16 N 2 O] 2 (HC 2 O 4 ) 4 Á3H 2 O, has been synthesized and single crystals were grown from aqueous solution by slow evaporation technique. Single crystal X-ray diffraction study on grown crystal reveals that they belong to triclinic system with space group P1. The unit cell dimensions are: a = 5.688 (2) (3) Å 3 and Z = 1. The structure has been solved using a direct method and refined to a reliability R factor of 0.052. The structure is built up from anionic chains parallel to the a-axis. These chains are interconnected by the organic cations and water molecules via hydrogen bonds so as to build a three dimensional arrangement. FT-IR spectrum confirms the presence of the functional groups in the synthesized material. The 13 C CP-MAS NMR spectrum is in agreement with the X-ray structure. UV-Vis spectrum indicates that the crystal is transparent in UV and visible region with a lower cutoff wavelength of 212 nm. The DSC curve indicates that the crystal is thermally stable up to 330 K. Graphical Abstract The molecular structure of bis(N-(2-hydroxyethyl)piperazine-1,4-diium) Tetrakis(hydrogen oxalate) Trihydrate is formed by N-(2-hydroxyethyl)piperazine-1,4-diium cations, oxalate anions and water molecules held together by means of N-H_O, C-H_O, O-H_OW and OW-H_OW(O) hydrogen bonds to form three-dimensional network.

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Section: Structure Descriptionsupporting

confidence: 88%

Synthesis and Physico-Chemical Studies of a New Noncentrosymmetric Bis[N-(2-hydroxyethyl)piperazine-1,4-diium] Tetrakis(hydrogen oxalate) Trihydrate: [C6H16N2O]2(HC2O4)4·3H2O

2015

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“…Four significant changes in the IR spectrum of the complexes were observed: (i) the band due to ν(NH) mode is absent; (ii) three strong bands at 1504, 1436 and 1397 cm -1 , and two bands of medium intensity at 1387 and 1530 cm -1 (benzene and thiazol ring vibrations) [30,31]; (iii) a strong band at 828 cm -1 assignable to the C-S-C linkage; (iv) the νC=N band is observed in the oxidized product at 1595 cm -1 . In the electronic spectrum of the ligand, two bands are observed at ~ 39850 and 28580 cm -1 .…”

Section: Spectral and Thermal Properties Of The Ligand And Complexesmentioning

confidence: 99%

Evaluation and Rearrangement of Novel Supramolecular 7-(2,3-dihydro- 1,3-benzothiazol-2-yl)quinolin-8-ol Complexes and their Biological Effect

MI¹

2014

J Microb Biochem Technol

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Novel tridentate Schiff base ligand derived from the 2-aminobenzenthiol and 8-hydroxy-7-quinolinecarboxaldehyde (oxine) and its metal complexes have been prepared. The reaction of a solution of 7-(2,3-dihydro-1,3-benzothiazol-2-yl)quinolin-8-ol (H 2 L) with di-and tetravalent transition metals have been studied chemically and biologically. The optimized bond lengths, bond angles and calculated the quantum chemical parameters for the ligand (H 2 L) [the cyclic form (A) and the Schiff base form (B)] were investigated. The complexes have been characterized by elemental analyses, IR spectra, thermal analyses and 1 H-NMR spectroscopy. The spectral studies of the isolated complexes showed that the rearrangement of the benzothiazoline to the Schiff base had occurred. The data suggest that the Co(II) and Ni(II) complexes are binuclear and octahedral dimmers, while the rest are monomeric with square planar/ tetrahedral geometries. The ESR spectrum of the Cu(II) complex show axial type symmetry with g ll >g┴>2.002, indicating d x2-y2 ground state with significant covalent bond character. Five doses were topically applied against the newly emerged adults of the red palm weevil Rhynchophorus ferrugineus. Percent of adult mortality was 98.2%, which occurred after adult treatment with the highest dose (2.2 mg/ml) of Ni(II) complex. The lowest mortality was 5.6% which obtained due to effect of oxine after adult was treated with dose of 0.25 mg/ml. Five doses were topically applied against the newly emerged adults of the stored product weevil, Sitophilus granaria. While the lower mortality, 5% caused due to effect of least dose, 0.15 mg/ml of the compound oxine.

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“…Concerning the organic molecule, the two bands situated closed to 3000 and 1580 cm -1 can be assigned to the stretching and bending vibration modes of NH 2 + , respectively [56]. The asymmetric and symmetric stretching vibration modes of methyl groups are represented by two near bands located around 2800 and 2760 cm −1 which can be assigned to the asymmetric and symmetric vibration modes respectively [57,58]. A number of bands appearing in the spectral region of low wave number (500-600 cm -1 ) are attributed to the different vibration modes of the organic ring.…”

Section: Spectroscopic Analysismentioning

confidence: 99%

Non-covalently generated 3D supramolecular crystal structure in a new family of hybrid nitrates templated by piperazine: Thermal behavior and in vitro antimicrobial potential

et al. 2016

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International audienceThree new hybrid nitrate materials based on transition metals and templated by piperazine, (C4H12N2)3[MII(H2O)6](NO3)8 with MII: Mn (1), Cu (2) and Co (3) have been investigated and crystallographically characterized. The single crystal X-ray diffraction study shows that the three complexes crystallize in the triclinic system, space group P1¯. Within the adopted supramolecular structures, isolated entities [MII(H2O)6]2+, NO3 − and (C4H12N2)2+ are held together through an extensive H-bonded system forming a three-dimensional network. The thermogravimetric analysis and temperature-dependent X-ray diffraction (TDXD) were used to follow the thermal behavior of the compounds. The TG analysis shows that, under heating, the precursors decompose into M2O3 via two steps: a dehydration followed by a total decomposition. The nature of the intermediate phases was studied using TDXD analysis. The orientation and strength of the non-covalent interactions binding the crystal, particularly the hydrogen bond network, were examined using density-functional theory (DFT) electron density and the non-covalent interaction (NCI) plot technique. The synthesized compounds were screened for antibacterial and antifungal activities against five Gram-positive, three Gram-negative bacteria and three fungi. © 2016 Elsevier Lt

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Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule

Cited by 19 publications

References 32 publications

Synthesis and Physico-Chemical Studies of a New Noncentrosymmetric Bis[N-(2-hydroxyethyl)piperazine-1,4-diium] Tetrakis(hydrogen oxalate) Trihydrate: [C6H16N2O]2(HC2O4)4·3H2O

Synthesis and Physico-Chemical Studies of a New Noncentrosymmetric Bis[N-(2-hydroxyethyl)piperazine-1,4-diium] Tetrakis(hydrogen oxalate) Trihydrate: [C6H16N2O]2(HC2O4)4·3H2O

Evaluation and Rearrangement of Novel Supramolecular 7-(2,3-dihydro- 1,3-benzothiazol-2-yl)quinolin-8-ol Complexes and their Biological Effect

Non-covalently generated 3D supramolecular crystal structure in a new family of hybrid nitrates templated by piperazine: Thermal behavior and in vitro antimicrobial potential

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