Hydrogen-bonded molecular capsules: probing the role of water molecules in capsule formation in modified cyclotricatechylene

CrystEngComm ◽  
2017 ◽  
Vol 19 (32) ◽  
pp. 4759-4765 ◽  
Author(s):  
Giri Teja Illa ◽  
Sohan Hazra ◽  
Pardhasaradhi Satha ◽  
Chandra Shekhar Purohit
Keyword(s):  
Solid State ◽  
Water Molecules ◽  
Capsule Formation ◽  
Molecular Capsules ◽  
Pyridine Moiety ◽  
Hydrogen Bonded

Pyridine moiety-appended doubly bridged cyclotricatechylene (CTC(Py)2(OH)2) was synthesized and characterized. Solid state studies show that CTC(Py)2(OH)2 forms a capsular assembly in the presence of water but a polymeric assembly in its absence.

Role of crystallization water molecules on hydrogen-bonded structures and dielectric phase transitions in amino trimethylene phosphonic acid-based crystals

2017 ◽  
Vol 41 (12) ◽  
pp. 5142-5150 ◽  
Author(s):  
Yu-Ling Sun ◽  
Bei-Bei Zheng ◽  
Wen Zhang
Keyword(s):  
Phase Transitions ◽  
Water Molecule ◽  
Phosphonic Acid ◽  
Water Molecules ◽  
Crystallization Water Molecule ◽  
Crystallization Water ◽  
Organic Salts ◽  
Dielectric Phase ◽  
Hydrogen Bonded

Amino trimethylene phosphonic acid-based organic salts show crystallization water molecule-triggered dielectric transitions and relaxations.

scholarly journals Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

2018 ◽  
Author(s):  
George Petsis ◽  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Oscar Ventura
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Initial Step ◽  
Water Molecules ◽  
Water Solvent ◽  
Functional Methods ◽  
Electronic Distribution ◽  
Standard Reaction ◽  
Hydrogen Bonded

<p>This work reports a computational analysis of hydrogen bonded clusters of mono-, di-, tri- and tetra hydrates of the chlorohydrins CH<sub>3</sub>CHClOH (1ClEtOH) and CH<sub>2</sub>ClCH<sub>2</sub>OH (2ClEtOH). The goal of the study is to assess the role of the water solvent into the facilitation of the initial step for dehalogenation of these compounds, a process of interest in several contexts. Molecular orbital methods (MP2), density functional methods (B3LYP, M06 and wB97X-D) and composite model chemistries (CBS-QB3, G4) were employed to investigate the structure, electronic distribution and hydrogen-bonded structure of 7 monohydrates, 6 dihydrates, 5 trihydrates and 5 tetrahydrates of both species. Standard reaction enthalpy and standard Gibbs free reaction energy were computed for all aggregates with respect to <b><i>n</i></b> independent water molecules and with respect to the dimer, trimer and tetramer of water, respectively, in order to evaluate stability and hydrogen bonding network. The influence of the water chains on the length and vibrational frequencies, especially of the C-Cl and O-H bonds, was evaluated.</p>

Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions

2014 ◽  
Vol 13 (11) ◽  
pp. 1509-1520 ◽  
Author(s):  
Barnali Mondal ◽  
Tingting Zhang ◽  
Rajeev Prabhakar ◽  
Burjor Captain ◽  
V. Ramamurthy
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Crystalline State ◽  
Chloride Ions ◽  
Molecular Packing ◽  
Water Molecules

A combination of water molecules and chloride ions pre-orient protonated stilbazole molecules towards photodimerization the solid state.

scholarly journals Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

2018 ◽  
Author(s):  
George Petsis ◽  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Oscar Ventura
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Initial Step ◽  
Water Molecules ◽  
Water Solvent ◽  
Functional Methods ◽  
Electronic Distribution ◽  
Standard Reaction ◽  
Hydrogen Bonded

<p>This work reports a computational analysis of hydrogen bonded clusters of mono-, di-, tri- and tetra hydrates of the chlorohydrins CH<sub>3</sub>CHClOH (1ClEtOH) and CH<sub>2</sub>ClCH<sub>2</sub>OH (2ClEtOH). The goal of the study is to assess the role of the water solvent into the facilitation of the initial step for dehalogenation of these compounds, a process of interest in several contexts. Molecular orbital methods (MP2), density functional methods (B3LYP, M06 and wB97X-D) and composite model chemistries (CBS-QB3, G4) were employed to investigate the structure, electronic distribution and hydrogen-bonded structure of 7 monohydrates, 6 dihydrates, 5 trihydrates and 5 tetrahydrates of both species. Standard reaction enthalpy and standard Gibbs free reaction energy were computed for all aggregates with respect to <b><i>n</i></b> independent water molecules and with respect to the dimer, trimer and tetramer of water, respectively, in order to evaluate stability and hydrogen bonding network. The influence of the water chains on the length and vibrational frequencies, especially of the C-Cl and O-H bonds, was evaluated.</p>

Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide–organic frameworks built from an achiral ligand

2018 ◽  
Vol 74 (11) ◽  
pp. 1403-1412 ◽  
Author(s):  
Tao Qin ◽  
Zhe Feng ◽  
Jie Yang ◽  
Xuan Shen ◽  
Dunru Zhu
Keyword(s):  
Solid State ◽  
Three Dimensional ◽  
Water Molecules ◽  
Space Group ◽  
X Ray Crystallography ◽  
Circularly Polarized Luminescence ◽  
Metal Organic ◽  
First Time ◽  
Green Photoluminescence ◽  
Hydrogen Bonded

The design and preparation of chiral metal–organic frameworks (CMOFs) from achiral ligands are a big challenge. Using 3-nitro-4-(pyridin-4-yl)benzoic acid (HL) as a new linker, a total of eight chiral lanthanide–organic frameworks (LOFs), namely poly[diaquatris[μ2-3-nitro-4-(pyridin-4-yl)benzoato-κ2 O:O′]lanthanide(III)], L- and D-[Ln(C12H7N2O4)3(H2O)2] n [(1), Ln = Eu; (2), Ln = Gd; (3), Ln = Dy; (4), Ln = Tb], were hydrothermally synthesized without chiral reagents and determined by X-ray crystallography. Crystal structure analyses show that L-(1)–(4) crystallize in the hexagonal P65 space group and are isomorphous and isostructural, while the enantiomers D-(1)–(4) crystallize in the hexagonal P61 space group. All LnIII ions are octacoordinated by six carboxyl O atoms of six 3-nitro-4-(pyridin-4-yl)benzoate ligands and two water molecules in a dodecahedral geometry. A one-dimensional neutral helical [Ln2(CO2)3] n chain is observed in (1)–(4) as a chiral origin. These helical chains are further interconnected via directional hydrogen-bonding interactions between pyridyl groups and water molecules to construct a three-dimensional (3D) homochiral network with hex topology. The present CMOF structure is the first chiral 3D hydrogen-bonded hex-net and shows good water stability. Solid-state circular dichroism (CD) signals revealed that (1)–(4) crystallized through spontaneous resolution. Furthermore, (1) and (4) display a strong red and green photoluminescence at room temperature, respectively, but their intensities reduce to almost half at 200 °C. Notably, upon excitation under visible light (463 nm), a circularly polarized luminescence (CPL) of (1) in the solid state is observed for the first time, with a g lum value of 2.61 × 10−2.

Heterocyclic Tautomerism. IV. The Solution and Crystal Structures of 1-Aryl-3-phenyl-1,2,4-triazol-5-ones

1988 ◽  
Vol 41 (4) ◽  
pp. 419 ◽  
Author(s):  
AD Rae ◽  
CG Ramsay ◽  
PJ Steel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Crystal Structures ◽  
Complex Network ◽  
Water Molecules ◽  
X Ray ◽  
Structure Determinations ◽  
Hydrogen Bonded

The title compounds are shown to exist in solution and in the solid state as 4H-tautomers. X-Ray crystal structure determinations show that 1,3-diphenyl-1,2,4-triazol-5-one exists as a dimeric pair of strongly hydrogen-bonded molecules and that 3-phenyl-1-(2-pyridyl)-1,2,4- triazol-5-one exists as the 4H-tautomer stabilized by a complex network of hydrogen bonding to water molecules.

On the Organizing Role of Water Molecules in the Assembly of Boronic Acids and 4,4′-Bipyridine: 1D, 2D and 3D Hydrogen-Bonded Architectures Containing Cyclophane-Type Motifs

2009 ◽  
Vol 9 (3) ◽  
pp. 1575-1583 ◽  
Author(s):  
Patricia Rodríguez-Cuamatzi ◽  
Rolando Luna-García ◽  
Aaron Torres-Huerta ◽  
Margarita I. Bernal-Uruchurtu ◽  
Victor Barba ◽  
...  
Keyword(s):  
Boronic Acids ◽  
Water Molecules ◽  
2D And 3D ◽  
Hydrogen Bonded

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
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