Rationalizing Distinct Mechanical Properties of Three Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks Analysis: Role of Slip Layer Topology and Weak Interactions

2018 ◽  
Vol 18 (7) ◽  
pp. 3927-3937 ◽  
Author(s):  
K. Bal Raju ◽  
Subham Ranjan ◽  
V. S. Vishnu ◽  
Manjima Bhattacharya ◽  
Biswajit Bhattacharya ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Weak Interactions ◽  
Slip Layer

scholarly journals A New Piano-Stool Ruthenium(II) P-Cymene-Based Complex: Crystallographic, Hirshfeld Surface, DFT, and Luminescent Studies

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 13
Author(s):  
Mohd. Muddassir ◽  
Abdullah Alarifi ◽  
Mohd. Afzal
Keyword(s):  
Density Functional ◽  
Weak Interactions ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Binding Energies ◽  
Orbital Energy ◽  
Aminosalicylic Acid ◽  
Full Characterization

A new complex (Ru(η6-p-cymene)(5-ASA)Cl2) (1) where 5-ASA is 5-aminosalicylic acid has been prepared by reacting the ruthenium arene precursors ((η6-arene)Ru(μ-Cl)Cl)2, with the 5-ASA ligands in a 1:1 ratio. Full characterization of complex 1 was accomplished by elemental analysis, IR, and TGA following the structure obtained from a single-crystal X-ray pattern. The structural analysis revealed that complex 1 shows a “piano-stool” geometry with Ru-C (2.160(5)- 2.208(5)Å), Ru-N (2.159(4) Å) distances, which is similar to equivalents sister complex. Density functional theory (DFT) was used to calculate the significant molecular orbital energy levels, binding energies, bond angles, bond lengths, and spectral data (FTIR, NMR, and UV–VIS) of complex 1, consistent with the experimental results. The IR and UV–VIS spectra of complex 1 were computed using all of the methods and choose the most appropriate way to discuss. Hirshfeld surface analysis was also executed to understand the role of weak interactions such as H⋯H, C⋯H, C-H⋯π, and vdW interactions, which play a significant role in the crystal environment’s stability. Moreover, the luminescence results at room temperature show that complex 1 gives a more intense emission band positioned at 465 nm upon excitation at 330 nm makes it a suitable candidate for the building of photoluminescent material.

scholarly journals Role of carbon and nitrogen in the improvement of corrosion resistance of new powder metallurgy Co-Cr-Mo alloys

2020 ◽  
Vol 38 (3) ◽  
pp. 273-286 ◽  
Author(s):  
Cristina Garcia-Cabezon ◽  
Celia Garcia-Hernandez ◽  
Maria L. Rodriguez-Mendez ◽  
Gemma Herranz ◽  
Fernando Martin-Pedrosa
Keyword(s):  
Mechanical Properties ◽  
Corrosion Resistance ◽  
Powder Metallurgy ◽  
Nitrogen Content ◽  
Powder Metallurgy Technique ◽  
Carbon And Nitrogen ◽  
Physiological Conditions ◽  
Carbon And Nitrogen Content ◽  
Astm F75

AbstractMicrostructural changes that result in relevant improvements in mechanical properties and electrochemical behavior can be induced using different sintering conditions of ASTM F75 cobalt alloys during their processing using powder metallurgy technique. It has been observed that the increase in carbon and nitrogen content improves corrosion resistance and mechanical properties as long as the precipitation of carbides and nitrides is avoided, thanks to the use of rapid cooling in water after the sintering stage. In addition, the reduction of the particle size of the powder improves hardness and resistance to corrosion in both acid medium with chlorides and phosphate-buffered medium that simulates the physiological conditions for its use as a biomaterial. These results lead to increased knowledge of the role of carbon and nitrogen content in the behavior displayed by the different alloys studied.

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