scholarly journals Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: as an insight into the inhibitor capacity of Main Protease of SARS-CoV2

2021 ◽  
pp. 130514
Author(s):  
Tufan Topal ◽  
Yunus Zorlu ◽  
Nazan Karapınar
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Spectroscopic Analysis ◽  
Docking Studies ◽  
X Ray ◽  
Raman Spectroscopic ◽  
Main Protease ◽  
Ir And Raman ◽  
Insight Into ◽  
Raman Spectroscopic Analysis

IR and Raman spectroscopic analysis, DFT modeling, and magnetic properties of a nickel(II) complex, [Ni(succ)(H2O)4]n

2019 ◽  
Vol 72 (13) ◽  
pp. 2215-2232 ◽  
Author(s):  
Dariusz Bieńko ◽  
Magdalena Malik-Gajewska ◽  
Paulina Walencik ◽  
Michalina Kaj ◽  
Wiktor Zierkiewicz ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Spectroscopic Analysis ◽  
Raman Spectroscopic ◽  
Dft Modeling ◽  
Ir And Raman ◽  
Raman Spectroscopic Analysis

Identification of mixite minerals – an SEM and Raman spectroscopic analysis

2005 ◽  
Vol 69 (2) ◽  
pp. 169-177 ◽  
Author(s):  
R. L. Frost ◽  
M. Weier ◽  
W. Martens ◽  
L. Duong
Keyword(s):  
Raman Spectroscopy ◽  
Spectroscopic Analysis ◽  
Sem Images ◽  
X Ray ◽  
Raman Spectroscopic ◽  
Bending Mode ◽  
Edx Analyses ◽  
Stretching Vibrations ◽  
Bending Modes ◽  
Raman Spectroscopic Analysis

AbstractTwo mixites from Boss Tweed Mine, Tintic District, Juab County, Utah and Tin Stope, Majuba Hill, Pershing County, Nevada, USA, were analysed by scanning electron microscopy (SEM) with energy dispersive X-ray (EDX) analysis and by Raman spectroscopy. The SEM images show the mixite crystals to be elongated fibres up to 200 μm long and 2 μm wide. Detailed images of the mixite crystals show the mineral to be composed of bundles of fibres. The EDX analyses depend on the crystal studied, though the Majuba mixite gave analyses which matched the formula BiCu6(AsO4)3(OH)6.3H2O. Raman bands observed in the 880–910 cm−1 and 867–870 cm−1 regions are assigned to the AsO-stretching vibrations of (HAsO4)2− and (H2AsO4)− units, whilst bands at 803 and 833 cm−1 are assigned to the stretching vibrations of uncomplexed (AsO4)3- units. Intense bands observed at 473.7 and 475.4 cm−1 are assigned to the v4 bending mode of AsO4 units. Bands observed at 386.5, 395.3 and 423.1 cm−1 are assigned to the v2 bending modes of the HAsO4 (434 and 400 cm−1) and the AsO4 groups (324 cm−1). Raman spectroscopy lends itself to the identification of minerals on host matrices and is especially useful for the identification of mixites.

Zur Polymorphie des Ba(BrO3)2 und Sr(IO3)2, Kristallstruktur, röntgenographische, schwingungsspektroskopische und thermoanalytische Untersuchungen / Polymorphism of Ba(BrO3)2 and Sr(IO3)2 — Crystal Structure, X-Ray, IR, Raman, and Thermoanalytical Data

1990 ◽  
Vol 45 (5) ◽  
pp. 587-592 ◽  
Author(s):  
Heinz Dieter Lutz ◽  
Ekrem Alici ◽  
Thomas Kellersohn ◽  
Peter Kuske
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Thermal Analyses ◽  
X Ray Diffraction ◽  
X Ray ◽  
Raman Spectroscopic ◽  
Thermoanalytical Data ◽  
R Value ◽  
Ir And Raman ◽  
High Temperature Polymorph

The polymorphic behaviour of Ba(BrO3)2 and Sr(IO3)2 is studied by means of differential thermal analyses and high-temperature X-ray and Raman spectroscopic measurements. On dehydration of the respective monohydrates [Ba(ClO3)2 · H2O type] at low temperatures in a vacuum Ba(BrO3)2 I and α-Sr(IO3)2 (both α-Ba(IO3)2 type, space group C2/c, Z = 4) are formed. On heating these polymorphs above 145 and 240 °C, respectively, phase transitions to Ba(BrO3)2 II [Sr(ClO3)2 type] and the hitherto unknown γ-Sr(IO3)2 occur. On further heating Ba(BrO3)2 II decomposes [partly via the high-temperature polymorph Ba(BrO3)2 III] to BaBr2 and O2, γ-Sr(IO3)2 via the probably only stable polymorph β-Sr(IO3)2 to iodine and strontium paraperiodate. The IR and Raman spectra of Ba(BrO3)2 I and III, α-, β- and γ-Sr(IO3)2, and α-Ba(IO3)2 are given. The crystal structure of Ba(BrO3)2 I has been determined by single crystal X-ray diffraction. The final R value for 1586 reflections with I ≥ 2σI is 0.064. The crystal structures of the a-Ba(IO3)2 type anhydrous halates are very similar to those of the Ba(ClO3)2 · H2O type halate monohydrates.

scholarly journals Synthesis and Characterisation of Molecular Polarised-Covalent Thorium-Rhenium and -Ruthenium Bonds

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 30
Author(s):  
Joseph P. A. Ostrowski ◽  
Ashley J. Wooles ◽  
Stephen T. Liddle
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Raman Spectroscopic ◽  
Ir And Raman ◽  
Alkane Elimination

Separate reactions of [Th{N(CH2CH2NSiMe2But)2(CH2CH2NSi(Me)(But)(μ-CH2)]2 (1) with [Re(η5-C5H5)2(H)] (2) or [Ru(η5-C5H5)(H)(CO)2] (3) produced, by alkane elimination, [Th(TrenDMBS)Re(η5-C5H5)2] (ThRe, TrenDMBS = {N(CH2CH2NSiMe2But)3}3-), and [Th(TrenDMBS)Ru(η5-C5H5)(CO)2] (ThRu), which were isolated in crystalline yields of 71% and 62%, respectively. Complex ThRe is the first example of a molecular Th-Re bond to be structurally characterised, and ThRu is only the second example of a structurally authenticated Th-Ru bond. By comparison to isostructural U-analogues, quantum chemical calculations, which are validated by IR and Raman spectroscopic data, suggest that the Th-Re and Th-Ru bonds reported here are more ionic than the corresponding U-Re and U-Ru bonds.

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