P-Dimethylaminobenzaldehyde semicarbazone: The bonding abilities of imine nitrogen atom

Trzesowska, Agata

doi:10.1016/j.molstruc.2008.07.004

Cited by 13 publications

(5 citation statements)

References 48 publications

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“…According to reports in the literature, assign stretches of C-N are reported at 1184, 1367, and 1373 cm −1 for different compounds [52][53][54]. For compound 4c the bands at 1390 and 1332 cm −1 are assigned to the C-N stretching modes and theoretically (DFT) at 1126 (1082), 1185 (1138) and 1350 (1297) cm −1 .…”

Section: C-n Vibrationsmentioning

confidence: 90%

Computational and Experimental Study on Molecular Structure of Benzo[g]pyrimido[4,5-b]quinoline Derivatives: Preference of Linear over the Angular Isomer

et al. 2017

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A series of 5-aryl-2-methylthio-5,12-dihydrobenzo[g]pyrimido [4,5-b]quinoline-4,6,11(3H) -trione was synthesized through an environmental friendly multicomponent methodology and characterized with FT-IR (Fourier Transform infrared spectroscopy), 1 H NMR (Nuclear Magnetic Resonance ), 13 C NMR and GC-MS (gas chromatography-mass spectrometry). The 5-(4-methoxyphenyl)-2-methylthio-5,12-dihydrobenzo[g]pyrimido [4,5-b]quinoline-4,6,11(3H)-trione 4c compound was characterized by X-ray single crystal diffraction. The geometry of 4c has been fully optimized using DFT (Density functional theory), B3LYP functional and 6-31G(d,p) basis set, thus establishing the ground state energy and thermodynamic features for the mentioned compound, which are in accordance with the experimental data and the crystal structure. The experimental results reveal a strong preference for the regioselective formation of 4c linear four fused rings over the angular four fused and suggest a possible kinetic control in product formation.

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Section: C-n Vibrationsmentioning

confidence: 90%

Computational and Experimental Study on Molecular Structure of Benzo[g]pyrimido[4,5-b]quinoline Derivatives: Preference of Linear over the Angular Isomer

et al. 2017

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“…Acetone thiosemicarbazone was synthesized according to a general procedure for the synthesis of imines (Trzesowska, 2009;Trzesowska-Kruszynska, 2011, 2013, 2014. Thiosemicarbazide (0.9114 g, 0.01 mol) was dissolved in acetone (20 ml) at room temperature.…”

Section: Synthesis and Crystallizationmentioning

confidence: 99%

New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties

Świątkowski

Kruszyński

2017

Acta Crystallogr C

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New coordination compounds based on zinc thiocyanate, namely (acetone thiosemicarbazone-κN,S)bis(isothiocyanato-κN)zinc(II) monohydrate, [Zn(NCS)(CHNS)]·HO, (I), and diaquatetrakis(urea-κO)zinc(II) tetrakis(isothiocyanato-κN)zinc(II), [Zn(CHNO)(HO)][Zn(NCS)], (II), were synthesized and studied by UV-Vis, fluorescence and IR spectroscopy. Coordination salt (II) forms a rare system composed of two different coordination units of the same metal and it is the first example of a compound with two completely different zinc coordination units, of which one contains a tetrakis(urea)zinc unit. Both (I) and (II) possess fluorescence properties and produce blue and green emissions, respectively, upon irradiation with violet light. The spectral properties were correlated with the observed molecular and supramolecular structures. The acetone thiosemicarbazone ligand of (I) exhibits (upon coordination) red shifts of bands corresponding to N=C and C=S stretching vibration frequencies, which is not typical for chelating molecules.

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“…In the two phenyl rings, all the C atoms have negative charges except C 6 (0.12 e) and C 8 (0.033 e), which suggests that the electronic delocalization is more intense between the carbon atoms responsible for charge transfer between the substituents. The charge noticed on the N 24 is smaller (compared to other N's) and equal to − 0.312 e. This can be explained by high degree of conjugation, with a strong push–pull effect between the imino group and phenyl rings 33…”

Section: Resultsmentioning

confidence: 92%

“…The charge noticed on the N 24 is smaller (compared to other N's) and equal to −0.312 e. This can be explained by high degree of conjugation, with a strong push-pull effect between the imino group and phenyl rings. [33] Absorption spectra and solvent effects…”

Section: Mulliken Charge Analysismentioning

confidence: 99%

Structural and nonlinear optical properties of cross‐conjugated system benzophenone thiosemicarbazone: a vibrational spectroscopic study

Ravikumar¹,

Joe²

2010

J Raman Spectroscopy

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The nonlinear optical (NLO) compound of interest benzophenone thiosemicarbazone (BTSC) was grown and the molecular structure generated with the aid of density functional theory (DFT). FT-Raman and IR spectra were recorded and analyzed. The harmonic wavenumbers and IR and Raman intensities were computed with the B3LYP method. The observed vibrational wavenumbers were compared with the calculated results. The assignments of the experimental spectra were made with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The electronic structure of the most important molecular fragments is described in terms of natural bond orbital (NBO) analysis.

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P-Dimethylaminobenzaldehyde semicarbazone: The bonding abilities of imine nitrogen atom

Cited by 13 publications

References 48 publications

Computational and Experimental Study on Molecular Structure of Benzo[g]pyrimido[4,5-b]quinoline Derivatives: Preference of Linear over the Angular Isomer

Computational and Experimental Study on Molecular Structure of Benzo[g]pyrimido[4,5-b]quinoline Derivatives: Preference of Linear over the Angular Isomer

New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties

Structural and nonlinear optical properties of cross‐conjugated system benzophenone thiosemicarbazone: a vibrational spectroscopic study

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