An Insight into Prototropism and Supramolecular Motifs in Solid-State Structures of Allopurinol, Hypoxanthine, Xanthine, and Uric Acid. A1H–14N NQDR Spectroscopy, Hybrid DFT/QTAIM, and Hirshfeld Surface-Based Study

2014 ◽  
Vol 118 (37) ◽  
pp. 10837-10853 ◽  
Author(s):  
Jolanta Natalia Latosińska ◽  
Magdalena Latosińska ◽  
Janez Seliger ◽  
Veselko Žagar ◽  
Zygmunt Kazimierczuk
Keyword(s):  
Uric Acid ◽  
Solid State ◽  
Hirshfeld Surface ◽  
Supramolecular Motifs ◽  
Solid State Structures ◽  
Insight Into

Revisiting Borylanilines: Unique Solid-State Structures and Insight into Photophysical Properties

2013 ◽  
Vol 32 (10) ◽  
pp. 3129-3133 ◽  
Author(s):  
Pagidi Sudhakar ◽  
Sanjoy Mukherjee ◽  
Pakkirisamy Thilagar
Keyword(s):  
Solid State ◽  
Photophysical Properties ◽  
Solid State Structures ◽  
Insight Into

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (35) ◽  
pp. 5731-5742 ◽  
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Π Interactions ◽  
Solid State Structures ◽  
Theoretical Insight ◽  
Insight Into

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

scholarly journals Intermolecular interactions in a phenol-substituted benzimidazole

2019 ◽  
Vol 75 (2) ◽  
pp. 272-276
Author(s):  
David K. Geiger ◽  
H. Cristina Geiger ◽  
Shawn M. Moore
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Benzimidazole Derivative ◽  
Hirshfeld Surface ◽  
Functional Theory ◽  
Solid State Structures

Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C22H20N2O2·2C3H6O. O—H...N hydrogen bonding between benzimidazole molecules results in chains parallel to [010]. One of the acetone solvate molecules participates in O—H...O hydrogen bonding with the benzimidazole derivative. C—H...π interactions are observed in the extended structure. Hirshfeld surface analysis was used to explore the intermolecular interactions and density functional theory was used to estimate the strength of the hydrogen bonds.

scholarly journals Special Issue: Advances in Zintl Phases

Materials ◽  
2019 ◽  
Vol 12 (16) ◽  
pp. 2554 ◽  
Author(s):  
Susan M. Kauzlarich
Keyword(s):  
Solid State ◽  
Intermetallic Phases ◽  
Solid State Chemistry ◽  
Special Issue ◽  
Zintl Phases ◽  
Zintl Phase ◽  
Electron Counting ◽  
Solid State Structures ◽  
Insight Into

Zintl phases have garnered a great deal of attention for many applications. The term “Zintl phase” recognizes the contributions of the German chemist Eduard Zintl to the field of solid-state chemistry. While Zintl phases were initially defined as a subgroup of intermetallic phases where cations and anions or polyanions in complex intermetallic structures are valence satisfied, the foundational idea of electron counting to understand complex solid-state structures has provided insight into bonding and a bridge between solid-state and molecular chemists. This Special Issue, “Advances in Zintl Phases”, provides a collage of research in the area, from solution to solid-state chemistry.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

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