Revised crystal and molecular structure, FT-IR spectra and DFT studies of chlorotetrakis(imidazole)copper(II) chloride

2012 ◽  
Vol 1028 ◽  
pp. 49-56 ◽  
Author(s):  
Barbara Morzyk-Ociepa ◽  
Ewa Różycka-Sokołowska ◽  
Danuta Michalska
Keyword(s):  
Molecular Structure ◽  
Ir Spectra ◽  
Crystal And Molecular Structure ◽  
Dft Studies ◽  
Ft Ir

scholarly journals Synthesis photophysical studies of some furfurylnitrones: high-ly selective chemosensors for Zn2+ and DFT studies

2018 ◽  
Vol 6 (1) ◽  
pp. 37 ◽  
Author(s):  
Ezhumalai Dhineshkumar ◽  
Mathivanan Iyappan ◽  
Rajendran Ganapathi ◽  
Chinnadurai Anbuselvan
Keyword(s):  
Molecular Structure ◽  
Solvent Polarity ◽  
Zinc Ion ◽  
Dft Studies ◽  
Fluorescence Sensing ◽  
1H And 13C Nmr ◽  
Ft Ir ◽  
Photophysical Studies ◽  
Polarity Parameters ◽  
Electronic Ground

New aldonitrones(1-4) were synthesized and characterized by UV-vis, fluorescence, FT-IR, 1H and 13C NMR spectral analyses. The absorption and fluorescence sensing spectra of the compounds were precise in different polarity of solvent. The solvent polarity parameters have been used to propose a quantitative approach towards the reliable stability of the electronic ground and excited state species. Photochemical behaviors of the compounds were analyzed by applying multi-linear correlation methods. The characterized compounds 1-4 show a chemosensing detection of zinc ion in aqueous solution. Besides, the fluorescence spectroscopic responses were reversible when the Zn2+chelating reagentEDTANa2.The phenomenon proves that these compounds to show a sensitivity “on-off” sensor for Zn2+.Further, to recognize the molecular structure, electronic and optical properties and DFT calculations of the molecules were formed.

Molecular and Crystal Structure of Two Cyclobuten-3,4-dione Derivatives: The Dithallium Salt of 1,2-Dicyanimino-(TI2CMCB) and the 1,2-Diiodocyclobuten-3,4-dione (I2CB)

1989 ◽  
Vol 44 (2) ◽  
pp. 169-174 ◽  
Author(s):  
Bruno Lunelli ◽  
Magda Monari
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Molecular And Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Calorimetric Measurements ◽  
Ft Ir

Abstract The crystal and molecular structure of the dithallium salt of the 1,2-dicyanim inocyclobuten-3,4-dione dianion and of 1,2-diiodocyclobuten-3,4-dione, determined by X-ray diffraction, are reported and discussed. Results of FT-IR and calorimetric measurements are also presented.

Experimental Study on DNA Molecular Structure of Acute Myeloid Leukemia and Myelodysplastic Syndrome by FT-IR Spectra.

Blood ◽  
2006 ◽  
Vol 108 (11) ◽  
pp. 4409-4409
Author(s):  
Shihong Wang ◽  
Zhijian Xiao ◽  
Ming-Zhe Han ◽  
Qiang Wu
Keyword(s):  
Molecular Structure ◽  
Acute Myeloid Leukemia ◽  
Ir Spectra ◽  
Myeloid Leukemia ◽  
Control Groups ◽  
Diagnosis And Prognosis ◽  
Significant Difference ◽  
Ft Ir ◽  
And Control ◽  
Acute Myeloid

Abstract So for, there were no definite molecular markers in most acute myeloid leukemia(AML) and myelodysplastic syndrome(MDS), and their molecular mechanisms have not been clarified. Their clinical diagnosis were mainly based on morphology of bone marrow and peripheral blood cells. The current study aimed to explore the mechanisms of abnormal DNA molecular structure in AML and MDS by Fourier Transform Infrared(FT-IR) spectra, and to explore the methods of early diagnosis and prognosis. At first, we segregated the mononuclear cells of AML-M2a, MDS and control groups samples, extracted the DNA of these cells, then we checked the completely dry DNA by FT-IR spectra and analysed the identity and difference among AML-M2a, MDS and Control groups. Comparing the mean DNA spectra of the AML-M2a, MDS and control groups revealed statistically significant difference(p<0.001). Each group has an almost concordant FT-IR spectra rule. Compared with the control group, AML-M2a and MDS both were significant different(p<0.001). Absorbance increasing of DNA in AML-M2a, MDS at the wavenumber 2880cm-1 and 2940cm-1 shown hypermethylation of nucleotide base(p<0.001). Absorbance decreasing at wavenumber 1420cm-1 demonstrated deacetylation(p<0.001). Absorbance decreasing at wavenumber 1150cm-1 indicated the abnormality of C—O,S=O,C—OH,C—C,C—O—C,C—N, and the absorbance increasing at wavenumber 1660–1590cm-1 reflected in-plane ring, C=N stretching vibrations and hypermethylation of cytosine. There were also other mild difference among AML-M2a, MDS and control groups. In summary, The principal chain, phosphonic backbone and nucleotide base of DNA in AML-M2a and MDS have significant difference with the control and could be the initial changes of DNA in AML and MDS occurrence and development. Based on the rules of change, FT-IR spectra is a potential method of early diagnosis and prognosis in AML and MDS.

1.1.3.3-Tetrakis(dimethylamino)-1λ5,3λ5-diphosphet / 1.1.3.3-Tetrakis(dimethylamino)-1λ5,3λ5-diphosphete

1985 ◽  
Vol 40 (10) ◽  
pp. 1258-1263 ◽  
Author(s):  
Jürgen Svara ◽  
Ekkehard Fluck ◽  
Heinz Riffel
Keyword(s):  
Molecular Structure ◽  
Ir Spectra ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
X Ray ◽  
Crystalline Product

The title compound 1 was prepared by reacting methyl-bis(dimethylamino)difluorophosphorane with butyllithium at -95 °C. The crystalline product is characterized by its NMR and IR spectra. The results of the X-ray crystal and molecular structure analyses are reported.

scholarly journals Molecular structure of calcium, magnesium, strontium and barium m-nitrobenzoates

2010 ◽  
Vol 24 (3-4) ◽  
pp. 433-437 ◽  
Author(s):  
Mariola Samsonowicz
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Ir Spectra ◽  
Dipole Moments ◽  
Atomic Charges ◽  
Barium Ions ◽  
Nitrobenzoic Acid ◽  
Calcium Magnesium ◽  
Ft Ir

The effect of calcium, magnesium, strontium and barium ions on the electronic structure of m-nitrobenzoates was studied. The FT-IR spectra of m-nitrobenzoic acid and its salts were registered, assigned and analyzed. Characteristic shifts and changes in intensities of bands along the metal series were observed. The structures of m-nitrobenzoic acid and its calcium, magnesium, strontium and barium salts were optimized at the B3LYP/LANL2DZ level. Geometric aromaticity indices, atomic charges, dipole moments and energies were also calculated.

scholarly journals Crystal and Molecular Structure of Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl) acetamido)copper(II) Complex

2011 ◽  
Vol 8 (s1) ◽  
pp. S455-S461 ◽  
Author(s):  
Hakan Arslan ◽  
Ulrich Flörke ◽  
Demet Sezgin Mansuroglu
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Planar Geometry ◽  
Carbonyl Groups ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Electronic Delocalization ◽  
Square Planar ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl) acetamido)copper(II) complex has been synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, witha= 13.046(2) Å,b= 13.135(2) Å,c= 13.179(2) Å, α= 67.083(4)°, β= 67.968(4)°,γ= 84.756(4)° andDcalc=1.330 g/cm3for Z = 2. The crystal structure confirms that the complex is a mononuclear copper(II) complex and the 2,2-diphenyl-N-(di-n-propyl-carbamothioyl)acetamide ligand is a bidentate chelating ligand, coordinating to the copper atom through the thiocarbonyl and carbonyl groups. This coordination has a slightly distorted square-planar geometry (O1-Cu1-O2: 86.48(11)°, O1-Cu1-S1: 93.85(9)°, O2-Cu1-S2: 94.20(9)° and S1-Cu1-S2: 91.21(4)°). The title molecule shows acis-arrangement and C–O, C–S and C–N bond lengths of the complex suggest considerable electronic delocalization in the chelate rings.

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