Synthesis, X-ray structure analysis, thermodynamic and electronic properties of 4-acetamido benzaldehyde using vibrational spectroscopy and DFT calculations

Upon reaction of the dipyrido-anellated guanidinium salt 1 with one equivalent of CpNa we were able to synthesize the dipyrido-anellated diaminofulvalene 4 in one step in 33% isolated yield. This shortens the initial route that applies a literature-known fulvalene synthesis via uronium salt 3 by two steps and avoids the need for a sacrificial equivalent of CpNa. Although the X-ray structure analysis reveals a shorter exocyclic double bond than observed in the diaminofulvalene V, a theoretical analysis based upon DFT calculations shows a stronger zwitterionic character for the dipyridofulvalene 4.

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Axial ligand modified high valent tin(iv) porphyrins: synthesis, structure, photophysical studies and photodynamic antimicrobial activities on Candida albicans

RSC Advances ◽

10.1039/c5ra09343k ◽

2015 ◽

Vol 5 (75) ◽

pp. 61103-61117 ◽

Cited By ~ 20

Author(s):

Rahul Soman ◽

Darpan Raghav ◽

Subramaniam Sujatha ◽

Krishnan Rathinasamy ◽

Chellaiah Arunkumar

Keyword(s):

Candida Albicans ◽

Dft Calculations ◽

Single Crystal ◽

Fluorescence Imaging ◽

Structure Analysis ◽

Antimicrobial Activities ◽

Axial Ligand ◽

X Ray ◽

Photophysical Studies ◽

High Valent

Photophysical studies, fluorescence imaging, single crystal X-ray structure analysis and DFT calculations revealed that compounds2and3show enhanced phototoxicity towardsCandida albicanscompared to compound1.

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The open-framework structure of KSbGe3O9 flux-grown crystals investigated by X-ray diffraction, vibrational spectroscopy, and DFT calculations

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2020.121925 ◽

2021 ◽

Vol 295 ◽

pp. 121925

Author(s):

M. Tillard ◽

P. Hermet ◽

A. Haidoux ◽

D. Granier ◽

P. Armand

Keyword(s):

Dft Calculations ◽

Vibrational Spectroscopy ◽

Framework Structure ◽

X Ray Diffraction ◽

X Ray ◽

Open Framework ◽

Open Framework Structure

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Easier to Twist than Bend: The Scope of the Bridge Formation Approach to Naphthalenophane Synthesis

Organic Materials ◽

10.1055/s-0040-1721102 ◽

2020 ◽

Vol 02 (04) ◽

pp. 323-329

Author(s):

Anjan Bedi ◽

Linda J. W. Shimon ◽

Benny Bogoslavsky ◽

Ori Gidron

Keyword(s):

Dft Calculations ◽

Electronic Properties ◽

Steric Hindrance ◽

Synthetic Methodology ◽

Chiroptical Properties ◽

Enantiomerically Pure ◽

Bridge Formation ◽

X Ray ◽

End To End

Twisting anthracene and higher acenes can alter their optical, magnetic, and electronic properties. To test the effect of twisting on the lower homologue, naphthalene, we synthesized tethered naphthalenophanes bearing alkyl bridges. Both X-ray structure and DFT calculations show that hexyl and butyl bridges induce a 6° and 12° end-to-end twist on the naphthalene unit, respectively. Attempts to increase the twisting further using shorter tethers resulted in an elimination product. Enantiomerically pure naphthalenophanes display strong chiroptical properties, which intensify with increasing twist. Attempts to induce bending, rather than twisting, using the same synthetic methodology, resulted in intermolecular dimerization, yielding macrocyclic naphthalenes. This work highlights the importance of steric hindrance in the synthesis of curved cyclophanes using the bridge formation approach.

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Anhydrous perchlorato complexes of palladium(II): Pd(ClO4)2, (ClO2)2Pd(ClO4)4, and (NO2)2Pd(ClO4)4. Syntheses and structural analyses

Canadian Journal of Chemistry ◽

10.1139/v00-149 ◽

2000 ◽

Vol 78 (12) ◽

pp. 1544-1552 ◽

Cited By ~ 2

Author(s):

Frédérique Cunin ◽

Frédéric Favier ◽

Jean Louis Pascal

Keyword(s):

Dft Calculations ◽

Vibrational Spectroscopy ◽

Equimolar Mixture ◽

Vibrational Modes ◽

X Ray Diffraction ◽

Space Group ◽

X Ray ◽

Square Planar ◽

Complete Assignment ◽

Planar Environment

Chlorine trioxide (Cl2O6) reacts with PdCl2 to yield "ClO2Pd(ClO4)3" which is, in fact, an equimolar mixture of Pd(ClO4)2 and (ClO2)2Pd(ClO4)4. The chloryl salt decomposes under vacuum to give Pd(ClO4)2. (NO2)2Pd(ClO4)4· 0.5 NO2ClO4 is prepared using Pd(NO3)2·0.5 (H2O, HNO3) as the starting salt. Excess NO2ClO4 sublimes easily and pure (NO2)2Pd(ClO4)4 is obtained. Pd(ClO4)2 and (NO2)2Pd(ClO4)4 crystallize poorly; however, a P21/m space group is proposed for the latter. A complete assignment of vibrational modes, and DFT calculations, show that Pd(ClO4)2 is monomeric with chelating bidentate [ClO4] groups and Pd is in a square planar environment. In nitryl and chloryl salts, individual anions (Pd(ClO4)2-4), where unidentate [ClO4] groups interact partially with the cation or the Pd core, were characterized.Key words: palladium(II), chlorine trioxide, perchlorato complexes, chelating bidentate, vibrational spectroscopy, DFT calculations, powder X-ray diffraction.

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