DFT study of the role of intermolecular interactions in the formation of stable halogeno- and ammineaqua- platinum(II) coordination compounds

2003 ◽  
Vol 96 (2) ◽  
pp. 80-88 ◽  
Author(s):  
Natalia S. Panina ◽  
Alexander N. Beljaev ◽  
Svetlana A. Simanova ◽  
Mario Calligaris
Keyword(s):  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Dft Study

The role of intermolecular interactions involving halogens in the supramolecular architecture of a series of Mn(ii) coordination compounds

RSC Advances ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 2422-2430 ◽  
Author(s):  
Hamid Reza Khavasi ◽  
Alireza Ghanbarpour ◽  
Alireza Azhdari Tehrani
Keyword(s):  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Structural Changes ◽  
Supramolecular Assemblies ◽  
Supramolecular Architecture

This study reveals the role of halogen-involving interactions in structural changes of supramolecular assemblies of manganese(ii) complexes including N-(4-halo)phenyl picolinamide ligands.

scholarly journals HIRSHFELD SURFACE ANALYSIS OF CRYSTALS OF COMPLEXES - PRODUCTS OF REACTION IN SYSTEMS МХ2 – 1,10-PHENANTHROLINE – GeO2 – CITRIC ACID (М = Ni, Co; X = Cl, CH3COO)

2021 ◽  
Vol 26 (2(78)) ◽  
pp. 89-100
Author(s):  
O. V. Buchko
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Minor Contribution ◽  
Products Of Reaction

Intermolecular interactions in the coordination compounds of cation-anionic type [Ni(phen)3][Ge(HCit)2]·2H2O (I), [Co(phen)3][Ge(HCit)2]⋅2H2O (II), [Co(H2O)2(phen)2]2[Ge(Cit)2]·4H2O (III) were characterized using Hirshfeld surface analysis. It was established that the biggest contribution in the Hirshfeld surface of anions have been made by the bonds H … В / О …Н (57,8 % (I), 59,6 % (II), 63,9 % (III)), H … H (28,2 % (I), 24,9 % (II), 31,4 % (III)). At the same time interactions C … H / Н … С are less significant (9,6 %, 11,2 % and 3,2 % for I, II, III, respectively). The calculated percentage contribution of different intermolecular interactions of cations in the crystals showed, that, unlike the anions, contacts H … Н (37,9 % (IА), 38,6 % (IB), 36,2 % (IIА и IIB), 38,8 % (III)) play dominating role, while contribution of H … В / О … Н is less (26,5 % (IA and IB), 28,3 % (IIA), 24,5 % (IIB), 26 2 % (III)). Furthermore, interactions C … H / Н … С are more significant than in anions (24,8 % (IА), 27,2 % (IB), 25,6 % (IIА), 26,2 % (IIB), 21,3 % (III). It is typical for cations to have С …С bonds (5,5 % in average) that give contribution less then 1 %. It was determined that voids volume in the crystals of compounds I–III is 751,74 (I), 778,21 (II) and 423,23 (III) Å3 and surface area is 1772,28 (I), 1821,36 (II) and 628,38 (III) Å2. The total volume of the voids (15 % in I, 15,7 %, in II, 22,4 % in III) testifies the lack of big cavities in the frames of the studied compounds. Thereby analysis of intermolecular interactions with the help of Hirshfeld surface analysis showed the dominating role of hydrogen bonds H … O / O …H and contacts H … H, and minor contribution of C … H / H … C and С … С bonds for all studied compounds. The absence of p-p stacking interactions between aromatic rings of 1,10-phenanthroline in the cations of complexes I–III was also pointed out.

DFT study of NH3 dissociation on Si(111)-7×7. The role of intermolecular interactions

2007 ◽  
Vol 601 (8) ◽  
pp. 1870-1875 ◽  
Author(s):  
Ricardo M. Ferullo ◽  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
Norberto J. Castellani
Keyword(s):  
Intermolecular Interactions ◽  
Dft Study

The role of zero-field splitting and π-stacking interaction of different nitrogen-donor ligands on the optical properties of luminescent rhenium tricarbonyl complexes

2021 ◽  
Author(s):  
Plinio Cantero-López ◽  
Yoan Hidalgo-Rosa ◽  
Zoraida Sandoval-Olivares ◽  
Julián Santoyo-Flores ◽  
Pablo Mella ◽  
...  
Keyword(s):  
Excited States ◽  
Coordination Compounds ◽  
Donor Ligands ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Nitrogen Donor Ligands ◽  
Nitrogen Donor ◽  
Π Stacking Interaction ◽  
Rhenium Tricarbonyl

Rhenium tricarbonyl complexes are one of the most important classes of coordination compounds in inorganic chemistry. Exploring their luminescent excited states, lowest singlet (S1), and the lowest triplet (T1), is...

The Role of Intermolecular Interactions in Polyurethane Formation

2020 ◽  
pp. 129-138
Author(s):  
Elena V. Stovbun ◽  
Vera P. Lodygina ◽  
Elmira R. Badamshina ◽  
Valentina A. Grigor’eva ◽  
Irina V. Doronina ◽  
...  
Keyword(s):  
Intermolecular 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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