The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study

2016 ◽  
Vol 120 (35) ◽  
pp. 7030-7036 ◽  
Author(s):  
Aleksei A. Titov ◽  
Ekaterina A. Guseva ◽  
Oleg A. Filippov ◽  
Galina M. Babakhina ◽  
Ivan A. Godovikov ◽  
...  
Keyword(s):  
Weak Interactions ◽  
Dft Study ◽  
Coinage Metal

scholarly journals Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

2016 ◽  
Vol 145 (14) ◽  
pp. 144901 ◽  
Author(s):  
Daria Galimberti ◽  
Alberto Milani ◽  
Lorenzo Maschio ◽  
Chiara Castiglioni
Keyword(s):  
Solid State ◽  
Weak Interactions ◽  
Dft Study ◽  
Ir Intensities

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 Selectivity Effects in Bimetallic Catalysis: Role of the Metal Sites in the Decomposition of Formic Acid into H2and CO2by the Coinage Metal Binuclear Complexes [dppmMM′(H)]+

ChemCatChem ◽  
2017 ◽  
Vol 9 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Athanasios Zavras ◽  
Marjan Krstić ◽  
Philippe Dugourd ◽  
Vlasta Bonačić-Koutecký ◽  
Richard A. J. O'Hair
Keyword(s):  
Formic Acid ◽  
Binuclear Complexes ◽  
Coinage Metal ◽  
Bimetallic Catalysis

Role of the Weak Interactions during the 2,4,6-Trinitrophenol Detecting Process of a Fluorescein-Based Sensor

2021 ◽  
Vol 125 (36) ◽  
pp. 7867-7875
Author(s):  
Lei Liu ◽  
Bingqing Sun ◽  
Ran Ding ◽  
Yueyuan Mao
Keyword(s):  
Weak Interactions

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft
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