scholarly journals Insights into the interactions between salt molecules: A combined experimental and computational study

2021 ◽  
Author(s):  
Suganya Suresh ◽  
Saravanan Kandasamy ◽  
Karthikeyan Ammasai ◽  
Kumaradhas - Poomani
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Proton Transfer ◽  
Density Distribution ◽  
Chemical Bonding ◽  
Electron Density Distribution ◽  
Computational Study ◽  
Hirshfeld Surface ◽  
Pt Complex ◽  
The Stability

Abstract The proton transfer (PT) complex of 2-amino 4-methoxy 6-methyl pyrimidinium (2A4M6MP) 4-aminosalicylate (4AMSA), C6H10ON3+ C7H6NO3−, (I), and 5-chlorosalicylate (5ClSA), C6H10ON3+ C7H4O3Cl− (II) were synthesized and crystallized. The crystal structures of both salt molecules were investigated by SC-XRD. Further, the calculated ∆pKa values clearly demonstrate that 2A4M6MP is a good salt former when combined with carboxylic acids. Hirshfeld surface analysis provides the quantifying interactions in the solid state and energy framework shows the stability of hydrogen bonding. QTAIM analysis reveals the nature of chemical bonding and electron density distribution of intermolecular interactions of pyrimidine based salt molecules.

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

Pyridine-hydrazone-controlled cyanide detection in aqueous media and solid-state: tuning the excited-state intramolecular proton transfer (ESIPT) fluorescence modulated by intramolecular NH⋯Br hydrogen bonding

The Analyst ◽  
2020 ◽  
Vol 145 (3) ◽  
pp. 1062-1068 ◽  
Author(s):  
Caihui Rao ◽  
Zhichao Wang ◽  
Zheyao Li ◽  
Lu Chen ◽  
Chao Fu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Solid State ◽  
Proton Transfer ◽  
Aqueous Media ◽  
Intramolecular Proton Transfer ◽  
Fluorescent Chemosensor ◽  
Aqueous Environments ◽  
Cyanide Sensing

A new efficient pyridine-hydrazone-substituted naphthalimide receptor 4a-E has been synthesized as a selective colorimetric and fluorescent chemosensor for cyanide sensing in aqueous environments through a unique ESIPT mechanism.

Horning-crown diamine complexes and salts: proton transfer mediated by solid-state intermolecular hydrogen bonding

CrystEngComm ◽  
2011 ◽  
Vol 13 (1) ◽  
pp. 167-176 ◽  
Author(s):  
Fera Luciawati ◽  
Luke T. Higham ◽  
Christopher R. Strauss ◽  
Janet L. Scott
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Proton Transfer ◽  
Intermolecular Hydrogen Bonding

scholarly journals fac-Triaqua(1,10-phenanthroline-κ2 N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study

2020 ◽  
Vol 76 (6) ◽  
pp. 835-840
Author(s):  
Zouaoui Setifi ◽  
Huey Chong Kwong ◽  
Edward R. T. Tiekink ◽  
Thierry Maris ◽  
Fatima Setifi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Electrostatic Potential ◽  
Computational Study ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Potential Force ◽  
Manganese Zinc ◽  
Phenanthroline Ligand

The CoII atom in the title complex, [Co(SO4)(C12H8N2)(H2O)3] (or C12H14CoN2O7S), is octahedrally coordinated within a cis-N2O4 donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedral face. In the crystal, supramolecular layers lying parallel to (110) are sustained by aqua-O—H...O(sulfate) hydrogen bonding. The layers stack along the c-axis direction with the closest directional interaction between them being a weak phenanthroline-C—H...O(sulfate) contact. There are four significant types of contact contributing to the calculated Hirshfeld surface: at 44.5%, the major contribution comes from O—H...O contacts followed by H...H (28.6%), H...C/C...H (19.5%) and C...C (5.7%) contacts. The dominance of the electrostatic potential force in the molecular packing is also evident in the calculated energy frameworks. The title complex is isostructural with its manganese, zinc and cadmium containing analogues and isomeric with its mer-triaqua analogue.

Conformational control through co-operative nonconventional C—H...N hydrogen bonds

2021 ◽  
Vol 77 (8) ◽  
Author(s):  
Eric Bosch ◽  
Nathan P. Bowling ◽  
Shalisa M. Oburn
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Hirshfeld Surface ◽  
Design Synthesis ◽  
Synthesis And Crystal Structure

We report the design, synthesis, and crystal structure of a conjugated aryleneethynyl molecule, 2-(2-{4,5-dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine, C30H17F3N2O2, that adopts a planar rhombus conformation in the solid state. The molecule crystallizes in the space group P\overline{1}, with Z = 2, and features two intramolecular sp2 -C—H...N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H...N distances are 2.470 (16) and 2.646 (16) Å, with C—H...N angles of 161.7 (2) and 164.7 (2)°, respectively. Molecular electrostatic potential calculations support the formation of C—H...N hydrogen bonds to the trifluorophenyl moiety. Hirshfeld surface analysis identifies a self-complementary C—H...O dimeric interaction between adjacent 1,2-dimethoxybenzene segments that is shown to be common in structures containing that moiety.

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