Synthesis, X-ray crystal structure, vibrational spectroscopy, DFT calculations, electronic properties and Hirshfeld analysis of (E) -4-Bromo- N '-(2,4-dihydroxy-benzylidene) benzohydrazide

2018 ◽  
Vol 1163 ◽  
pp. 368-378 ◽  
Author(s):  
C. Arunagiri ◽  
A.G. Anitha ◽  
A. Subashini ◽  
S. Selvakumar
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Vibrational Spectroscopy ◽  
X Ray ◽  
Hirshfeld Analysis

scholarly journals X-ray Single Crystal Structure, Tautomerism Aspect, DFT, NBO, and Hirshfeld Surface Analysis of a New Schiff Bases Based on 4-Amino-5-Indol-2-yl-1,2,4-Triazole-3-Thione Hybrid

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1041
Author(s):  
Ahmed T. A. Boraei ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
El Sayed H. El Tamany ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Natural Bond Orbital ◽  
Molecular Packing ◽  
Single Crystal Structure ◽  
X Ray ◽  
Hirshfeld Analysis ◽  
Stabilization Energies ◽  
C And N

Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid of Hirshfeld calculations were used to analyze the molecular packing of the studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C and N···H interactions are the most important in the molecular packing of 3. In case of 4, the S···H, N···H, S···C and C···C contacts are the most significant. The results obtained from the DFT calculations indicated that the thione tautomer is energetically lower than the thiol one by 13.9545 and 13.7464 kcal/mol for 3 and 4, respectively. Hence, the thione tautomer is the most stable one which agree with the reported X-ray structure. In addition, DFT calculations were used to compute the electronic properties while natural bond orbital calculations were used to predict the stabilization energies due to conjugation effects. Both compounds are polar where 4 (3.348 Debye) has a higher dipole moment than 3 (2.430 Debye).

Synthesis and Characterization of a New Copper(II) Complex with Nadolol, an Aminoalcoholic Beta-blocker. Crystal Structure of Na[Cu(nadololate)(CO3)] · H2O

2008 ◽  
Vol 63 (5) ◽  
pp. 543-547 ◽  
Author(s):  
Inés Viera ◽  
Laura Domínguez ◽  
Javier Ellena ◽  
María H. Torre
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
Copper Complex ◽  
Beta Blocker ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
Spectroscopy Analysis ◽  
X Ray

This work reports the synthesis and characterization of a new copper complex with nadolol, a betablocker aminoalcohol. The stoichiometry found was Na[Cu(nadololate)(CO3)] · H2O. Electronic and vibrational spectroscopy analysis was performed, and the crystal structure of Na[Cu(nadololate)-(CO3)] · H2O was determined by X-ray diffraction.

The crystal structure of visible light absorbing piezoelectric semiconductor SrNb2V2O11 revisited: high-resolution X-ray diffraction, vibrational spectroscopy and computational study

2019 ◽  
Vol 7 (18) ◽  
pp. 5497-5505
Author(s):  
Ievgen V. Odynets ◽  
Sergiy Khainakov ◽  
Santiago Garcia-Granda ◽  
Roman Gumeniuk ◽  
Matthias Zschornak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Visible Light ◽  
Crystal Lattice ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
X Ray Diffraction ◽  
Piezoelectric Semiconductor ◽  
X Ray

The crystal lattice of piezoelectric semiconductor Sr2Nb2V2O11 adopts Cc ordering due to Γ2− mode distortion.

La- and Lu-agardite – preparation, crystal structure, vibrational and magnetic properties

2020 ◽  
Vol 75 (1-2) ◽  
pp. 191-199
Author(s):  
Aleksandr M. Golubev ◽  
Eva Brücher ◽  
Armin Schulz ◽  
Reinhard K. Kremer ◽  
Robert Glaum
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Hexagonal Structure ◽  
Water Molecules ◽  
X Ray ◽  
Bond Lengths ◽  
Inner Diameter ◽  
Low Dimensional

AbstractPolycrystalline samples of La- and Lu-agardite with the composition RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) have been prepared and the structure of the products was determined by X-ray powder diffraction studies. The characterization has been complemented by Raman and UV/Vis spectroscopic, magnetic and TGA investigations. DFT calculations support the conclusions drawn from the experiments. The arsenates RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) are isostructural with the mineral mixite and crystallize with a hexagonal structure which contains ribbons of edge-sharing [CuO5] square-pyramids extending along the hexagonal axis. They are interconnected via (AsO4)3− groups to form hexagonal tubes of about 10 Å inner diameter. Such zeolite-like tubes host water molecules, which can be reversibly removed at moderate temperatures (T≈100°C). Like in mixite and YCu6(OH)6(AsO4)3 · 3 H2O, the Cu2+ cations in RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) exhibit low-dimensional antiferromagnetic properties, which are subject to changes in the Cu–O–Cu bond lengths and angles due to the lanthanide contraction.

The structure of the tetrachlorohydroxotellurate(IV) anion in KTeCl4(OH)•0.5H2O and KTeCl4(OH)

1991 ◽  
Vol 69 (4) ◽  
pp. 648-652 ◽  
Author(s):  
J. B. Milne ◽  
E. J. Gabe ◽  
C. Bensimon
Keyword(s):  
Crystal Structure ◽  
Key Words ◽  
Vibrational Spectroscopy ◽  
X Ray ◽  
Hydroxo Group

Three compounds containing the tetrachlorohydroxotellurate(IV) anion, [Formula: see text] K[TeCl4(OH)]•0.5H2O, and K[TeCl4(OH)], have been prepared. The crystal structure of K[TeCl4(OH)]•0.5H2O has been determined. The structure contains isolated square pyramidal TeCl4(OH)− anions with OH axial. Vibrational spectroscopy shows that [Formula: see text] and K[TeCl4(OH)]•0.5H2O both contain isolated anions but that, in K[TeCl4(OH)], the anion is polymerized with chloride bridging. The hydroxo group, like the fluoro group, acts to hinder coordination at the site trans to it on Te(IV). Key words: tellurium(IV) complexes, chlorotellurate(IV), X-ray structure, vibrational spectroscopy.

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