Intermolecular Interactions in Polymorphs of Trinuclear Gold(I) Complexes:  Insight into the Solvoluminescence of AuI3(MeNCOMe)3

2005 ◽  
Vol 44 (14) ◽  
pp. 5021-5029 ◽  
Author(s):  
Rochelle L. White-Morris ◽  
Marilyn M. Olmstead ◽  
Saeed Attar ◽  
Alan L. Balch
Keyword(s):  
Intermolecular Interactions ◽  
Insight Into

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

Spectroscopic and Computational Insight into the Intermolecular Interactions between Zwitter-Type Ionic Liquids and Water Molecules

ChemPhysChem ◽  
2010 ◽  
Vol 11 (8) ◽  
pp. 1711-1717 ◽  
Author(s):  
HoSeok Park ◽  
Young Mee Jung ◽  
Seong Ho Yang ◽  
Weonho Shin ◽  
Jung Ku Kang ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Intermolecular Interactions ◽  
Water Molecules ◽  
Insight Into

Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes

2019 ◽  
Vol 75 (4) ◽  
pp. 599-610
Author(s):  
Vasilios Duros ◽  
Constantina Papatriantafyllopoulou ◽  
Alexandros A. Kitos ◽  
Anastasios J. Tasiopoulos ◽  
Vassilios Nastopoulos
Keyword(s):  
Intermolecular Interactions ◽  
Self Assembly ◽  
Reaction System ◽  
Supramolecular Assembly ◽  
Positional Isomerism ◽  
Tetrahedral Complexes ◽  
The Individual ◽  
Individual Contact ◽  
The Impact ◽  
Insight Into

In a study to evaluate the impact of flexible positional isomeric ligands on the coordination geometry and self-assembly process of 3d metal complexes, the synthesis of eight new cobalt(II) complexes with the 2-phenylimidazole (LH) and 5-phenylimidazole (L′H) ligands has been carried out. A variety of parameters/conditions have been probed using the general CoII/X −/LH or L′H (X − = Cl−, Br−, I−, NO3 −, NCS−, ClO4 −, SO4 2−) reaction system. Interestingly, X-ray analyses reveal two distinct groups of complexes: reactions with LH only lead to tetrahedral or quasi-tetrahedral complexes {i.e. [CoCl2(LH)2] (1), [CoI2(LH)2] (2), [Co(NO3)2(LH)2] (3), [Co(NCS)2(LH)2] (4)}, whereas L′H favours octahedral coordination {i.e. [Co(L′H)4(MeCN)(H2O)]I2 (5), [Co(L′H)4(MeCN)(H2O)](NO3)2 (6) and [Co(NCS)2(L′H)4)]·2MeOH (7·2MeOH)}. A tetrahedral [Co(NCS)2(L′H)2)] (8) complex was also concurrently isolated with complex 7. The effects of the positional isomeric ligands LH and L′H and of the coordinated inorganic anions on the stoichiometry and packing arrangements of the complexes are thoroughly discussed. The supramolecular assembly is firmly directed, in all types of complexes, by robust N—H...X (X = Cl, I, O or S) motifs, leading to varying dimensionalities (1D, 2D or 3D) and packing arrangements. The formation of these motifs has been activated by choosing appropriate anions X, acting as terminal ligands or counterions. At a second level of organization, additional subordinate C—H...X (X = Cl, I, O or S), C—H...π and π...π intermolecular interactions complement the rigidity of the complexes' packing towards compact 3D assemblies. Hirshfeld surface analyses provided insight into the intermolecular interactions, allowed quantification of the individual contact types and comparison between the complexes.

Insight into chirality on molecular stacking for tunable ultralong organic phosphorescence

2018 ◽  
Vol 6 (38) ◽  
pp. 10179-10183 ◽  
Author(s):  
Chaoqun Ma ◽  
Huili Ma ◽  
Kun Ling ◽  
Ruilin Zheng ◽  
Mingxing Gu ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Nonradiative Transition ◽  
Racemic Compound ◽  
Phosphorescence Lifetime ◽  
Insight Into ◽  
Molecular Stacking

A new levorotatory compound ((S)-9,9′-(6-(1-phenylethoxy)-1,3,5-triazine-2,4-diyl)bis(9H-carbazole)) and its corresponding racemic compound show different intermolecular interactions to restrain nonradiative transition, resulting in an enhanced ultralong organic phosphorescence lifetime from 229.0 ms to 419.8 ms.

scholarly journals Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds

2021 ◽  
Vol 22 (17) ◽  
pp. 9272
Author(s):  
Janusz Cukras ◽  
Joanna Sadlej
Keyword(s):  
Perturbation Theory ◽  
Lipid Rafts ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Structural Characteristics ◽  
Point Of View ◽  
Chemical Modeling ◽  
New Approach ◽  
Real Challenge ◽  
Insight Into

The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By stressing the quantum chemical point of view, here, we review the advances in the field highlighting differences and similarities among the chemicals within this group. The binding of the anesthetics to their partners has been analyzed by Symmetry-Adapted Perturbation Theory to provide insight into the nature of the interaction and the modeling of the adducts/complexes allows us to rationalize their anesthetic properties. A new approach in the frame of microtubule concept and the importance of lipid rafts and channels in membranes is also discussed.

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