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

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

13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions

2011 ◽  
Vol 115 (50) ◽  
pp. 25023-25029 ◽  
Author(s):  
E. Carignani ◽  
S. Borsacchi ◽  
A. Marini ◽  
B. Mennucci ◽  
M. Geppi
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Small Amplitude ◽  
Dft Study ◽  
Chemical Shielding ◽  
Shielding Tensors

scholarly journals Understanding solid-state processing of pharmaceutical cocrystals via milling: Role of tablet excipients

2021 ◽  
Vol 601 ◽  
pp. 120514 ◽  
Author(s):  
Rahamatullah Shaikh ◽  
Saeed Shirazian ◽  
Sarah Guerin ◽  
Eoin Sheehan ◽  
Damien Thompson ◽  
...  
Keyword(s):  
Solid State ◽  
Pharmaceutical Cocrystals ◽  
Tablet Excipients ◽  
State Processing

scholarly journals Functionalised Terpyridines and Their Metal Complexes—Solid-State Interactions

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 199-227
Author(s):  
Young Hoon Lee ◽  
Jee Young Kim ◽  
Sotaro Kusumoto ◽  
Hitomi Ohmagari ◽  
Miki Hasegawa ◽  
...  
Keyword(s):  
Solid State ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Weak Interactions ◽  
Dispersion Interactions ◽  
Derivatives Of

Analysis of the weak interactions within the crystal structures of 33 complexes of various 4′-aromatic derivatives of 2,2′:6′,2″-terpyridine (tpy) shows that interactions that exceed dispersion are dominated, as expected, by cation⋯anion contacts but are associated with both ligand–ligand and ligand–solvent contacts, sometimes multicentred, in generally complicated arrays, probably largely determined by dispersion interactions between stacked aromatic units. With V(V) as the coordinating cation, there is evidence that the polarisation of the ligand results in an interaction exceeding dispersion at a carbon bound to nitrogen with oxygen or fluorine, an interaction unseen in the structures of M(II) (M = Fe, Co, Ni, Cu, Zn, Ru and Cd) complexes, except when 1,2,3-trimethoxyphenyl substituents are present in the 4′-tpy.

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.

The Role of Protons and Formation Cu(NH3)2+ During Ammonia-Assisted Solid-State Ion Exchange of Copper(I) Oxide into Zeolites

2018 ◽  
Vol 62 (1-4) ◽  
pp. 100-107 ◽  
Author(s):  
Peter N. R. Vennestrøm ◽  
Lars F. Lundegaard ◽  
Christoffer Tyrsted ◽  
Dmitriy A. Bokarev ◽  
Alina I. Mytareva ◽  
...  
Keyword(s):  
Solid State ◽  
Ion Exchange

Role of solid-state structure in propene hydrogenation with nickel catalysts

1990 ◽  
Vol 86 (4) ◽  
pp. 739 ◽  
Author(s):  
Giovanni Carturan ◽  
Stefano Enzo ◽  
Renzo Ganzerla ◽  
Maurizio Lenarda ◽  
Roberto Zanoni
Keyword(s):  
Solid State ◽  
Nickel Catalysts ◽  
State Structure ◽  
Solid State Structure
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