Non-Covalent interaction between Ionic liquid (1-ethyl-3-methylimidazolium chloride-aluminum chloride) and pure alcohols

2021 ◽  
Vol 11 ◽  
Author(s):  
Samir Das ◽  
Paramita Karmakar ◽  
Deepak Ekka ◽  
Nirmala Deenadayalu ◽  
Mahendra Nath Roy
Keyword(s):  
Ionic Liquid ◽  
Physicochemical Properties ◽  
Molecular Interactions ◽  
Aluminum Chloride ◽  
Binary Systems ◽  
Primary Alcohol ◽  
Intermolecular Forces ◽  
Molar Refraction ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Background: The non-covalent molecular interactions of 1-Ethyl-3-methylimidazolium chloride-aluminum chloride and pure alcohols attract attention in the industry, academic and research. Chemists, engineers, designers, and some researchers are much interested in the accessibility of its trustworthy databases. Objective: 1-Ethyl-3-methylimidazolium chloride-aluminum chloride is interacting with pure alcohols with non-covalent interactions. Physicochemical properties with their convincing data interpreting the interactions occurring there. Mehtods: For that limiting apparent molar volume, molar refraction, and limiting apparent molar isentropic compressibility of the binary systems viz., ([EMIm]Cl/AlCl3) +methanol, ([EMIm]Cl/AlCl3) +ethanol, ([EMIm]Cl/AlCl3) +1-propanol, and ([EMIm]Cl/AlCl3)+1-butanol have been calculated using physicochemical properties i.e.,. density, refractive index, and speed of sound, respectively, within the temperature range T=293.15K-318.15K (with the interval of 5K). Results: The ionic liquid strongly interacts with 1-butanol (106ϕ_v^o=874.52 m3 mol-1, 106•RM = 211.13 m3 mol-1, and 10-11•ϕ_k^o= -0.10 m3 mol-1 Pa-1, 108•((〖∂ϕ〗_E^o)⁄∂T)_p = 1.52 m3 mol-1 K-2) than other chosen primary alcohol at a higher temperature (318.15K). Among individual ions, the 106•ϕ_(V(ion))^o is higher for 〖AlCl_(4 )〗^-(522.96 m3 mol-1) than [EMIm]^+(351.56 m3 mol-1) at high temperature (318.15K) in 1-butanol. Conclusion: The molecular interactions occurring between the ionic liquid and solvent molecules are due to the structure-making capacity that causes by intermolecular forces and non-covalent interactions. Where, the 1-butanol strongly interact with ionic liquids. In beween the ions, the anaion interaction is greater than cation to solvents.

scholarly journals Amino Acids as the Potential Co-Former for Co-Crystal Development: A Review

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3279
Author(s):  
Ilma Nugrahani ◽  
Maria Anabella Jessica
Keyword(s):  
Amino Acids ◽  
Physicochemical Properties ◽  
Deep Eutectic Solvent ◽  
Strong Interactions ◽  
Green Method ◽  
Pharmaceutical Ingredients ◽  
Gastrointestinal Fluid ◽  
Non Covalent Interactions ◽  
Natural Deep Eutectic Solvent ◽  
Covalent Interactions

Co-crystals are one of the most popular ways to modify the physicochemical properties of active pharmaceutical ingredients (API) without changing pharmacological activity through non-covalent interactions with one or more co-formers. A “green method” has recently prompted many researchers to develop solvent-free techniques or minimize solvents for arranging the eco-friendlier process of co-crystallization. Researchers have also been looking for less-risk co-formers that produce the desired API’s physicochemical properties. This review purposed to collect the report studies of amino acids as the safe co-former and explored their advantages. Structurally, amino acids are promising co-former candidates as they have functional groups that can form hydrogen bonds and increase stability through zwitterionic moieties, which support strong interactions. The co-crystals and deep eutectic solvent yielded from this natural compound have been proven to improve pharmaceutical performance. For example, l-glutamine could reduce the side effects of mesalamine through an acid-base stabilizing effect in the gastrointestinal fluid. In addition, some amino acids, especially l-proline, enhances API’s solubility and absorption in its natural deep eutectic solvent and co-crystals systems. Moreover, some ionic co-crystals of amino acids have also been designed to increase chiral resolution. Therefore, amino acids are safe potential co-formers, which are suitable for improving the physicochemical properties of API and prospective to be developed further in the dosage formula and solid-state syntheses.

scholarly journals Molecular interactions of amyloid nanofibrils with biological aggregation modifiers: implications for cytotoxicity mechanisms and biomaterial design

2017 ◽  
Vol 7 (4) ◽  
pp. 20160160 ◽  
Author(s):  
Durga Dharmadana ◽  
Nicholas P. Reynolds ◽  
Charlotte E. Conn ◽  
Céline Valéry
Keyword(s):  
Molecular Interactions ◽  
Lipid Membranes ◽  
Reaction Pathway ◽  
Third Party ◽  
Final Word ◽  
Nucleated Polymerization ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Functional Amyloids ◽  
Covalent Interactions

Amyloid nanofibrils are ubiquitous biological protein fibrous aggregates, with a wide range of either toxic or beneficial activities that are relevant to human disease and normal biology. Protein amyloid fibrillization occurs via nucleated polymerization, through non-covalent interactions. As such, protein nanofibril formation is based on a complex interplay between kinetic and thermodynamic factors. The process entails metastable oligomeric species and a highly thermodynamically favoured end state. The kinetics, and the reaction pathway itself, can be influenced by third party moieties, either molecules or surfaces. Specifically, in the biological context, different classes of biomolecules are known to act as catalysts, inhibitors or modifiers of the generic protein fibrillization process. The biological aggregation modifiers reviewed here include lipid membranes of varying composition, glycosaminoglycans and metal ions, with a final word on xenobiotic compounds. The corresponding molecular interactions are critically analysed and placed in the context of the mechanisms of cytotoxicity of the amyloids involved in diverse pathologies and the non-toxicity of functional amyloids (at least towards their biological host). Finally, the utilization of this knowledge towards the design of bio-inspired and biocompatible nanomaterials is explored.

scholarly journals Impact of dendritic polymers on nanomaterials

2015 ◽  
Vol 6 (1) ◽  
pp. 10-24 ◽  
Author(s):  
R. Soleyman ◽  
M. Adeli
Keyword(s):  
Physicochemical Properties ◽  
Dendritic Polymers ◽  
Hybrid Nanomaterials ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Primary/secondary covalent/non-covalent interactions between dendritic polymers and nanomaterials can change the physicochemical properties, such as shape, of the obtained hybrid nanomaterials.

Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-O-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin

2001 ◽  
Vol 57 (3) ◽  
pp. 399-409 ◽  
Author(s):  
Stella Makedonopoulou ◽  
Konstantina Yannakopoulou ◽  
Demetrios Mentzafos ◽  
Victor Lamzin ◽  
Alexander Popov ◽  
...  
Keyword(s):  
Sex Pheromone ◽  
Intermolecular Forces ◽  
Racemic Mixture ◽  
Olive Fly ◽  
Non Covalent Interactions ◽  
First Time ◽  
Weak Intermolecular Forces ◽  
Covalent Interactions ◽  
Insight Into

The enantiomers of racemic olive fly sex pheromone 1,7-dioxaspiro[5.5]undecane (1) have been isolated by crystallization with enantiospecific cyclodextrin hosts: (S)-(1) crystallizes with heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TMβCD) and (R)-(1) with hexakis(2,3,6-tri-O-methyl)-α-cyclodextrin (TMαCD). The crystal structure of TMβCD/(S)-(1) from synchrotron radiation data at 100 K, determined for the first time, proves that TMβCD crystallizes with only the (S)-enantiomer from the racemic mixture. Comparison with the 100 K structure of TMαCD/(R)-(1) redetermined with synchrotron data has provided insight into the interactions between each of the hosts with the corresponding enantiomeric guests. Owing to the high resolution of the data and the unusually high quality of the crystals, localization of the H atoms has been achieved, a rare accomplishment for cyclodextrin X-ray structures. This made possible, apart from the geometry of the complexes, the detailed description of a five-membered-ring water cluster with very well ordered hydrogen bonding. The enantiospecificity exhibited by the described systems reveals the subtle differences of the weak intermolecular forces involved in the selective binding of the two optical antipodes by the two hosts. The binding geometry in the two complexes is different, but it is effected in both by numerous host–guest C—H...O interactions, resulting from induced fit of the hosts toward each of the enantiomeric guests. In TMαCD/(R)-(1) two of these H...O host–guest distances, directed toward the acetal O atoms defining the chirality of the guest, are much shorter than the rest and also shorter than all the H...O distances in TMβCD/(S)-(1). Moreover, (R)-(1) interacts not only with the enclosing host, but with other hosts in the crystal lattice, in contrast to (S)-(1) in the TMβCD/(S)-(1) complex which is isolated inside channels formed by the host molecules. The above differences are reflected in the much higher binding constant of TMαCD/(R)-(1) compared with that of TMβCD/(S)-(1) (∼6800 and ∼935 M−1, respectively), determined by NMR in aqueous solution, and the ability of TMαCD to selectively precipitate (R)-(1) from racemic (1) in much higher yield than TMβCD precipitates (S)-(1).

Does poly(ionic liquid) modulate the non-covalent interactions of chicken egg white lysozyme? Elucidation of biomolecular interactions between biomolecules and macromolecular solvents

2019 ◽  
Vol 43 (42) ◽  
pp. 16759-16766
Author(s):  
Navin Kumar Mogha ◽  
Niketa Yadav ◽  
Anamika Sindhu ◽  
Pannuru Venkatesu
Keyword(s):  
Ionic Liquid ◽  
Egg White ◽  
Biomolecular Interactions ◽  
Chicken Egg ◽  
Egg White Lysozyme ◽  
Bimolecular Interactions ◽  
Non Covalent Interactions ◽  
Poly Ionic Liquid ◽  
Covalent Interactions

Stabilizing and destabilizing effects of different poly(ionic liquid) (PIL) concentrations on chicken egg white lysozyme as a reason for bimolecular interactions.

Non-covalent interactions in ionic liquid ion pairs and ion pair dimers: a quantum chemical calculation analysis

2015 ◽  
Vol 17 (26) ◽  
pp. 16846-16857 ◽  
Author(s):  
Bogdan A. Marekha ◽  
Oleg N. Kalugin ◽  
Abdenacer Idrissi
Keyword(s):  
Ionic Liquid ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Ion Pairs ◽  
Ion Pair ◽  
Chemical Calculation ◽  
Non Covalent Interactions ◽  
Calculation Analysis ◽  
Covalent Interactions

Weak non-covalent interactions were studied by means of QTAIM and NCI approaches in ion pairs and ion pair dimers of 1-alkyl-3-methylimidazolium cations coupled with perfluorinated anions.

scholarly journals Dynamic chiral self-recognition in aromatic dimers of styrene oxide revealed by rotational spectroscopy

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Sérgio R. Domingos ◽  
Cristóbal Pérez ◽  
Nora M. Kreienborg ◽  
Christian Merten ◽  
Melanie Schnell
Keyword(s):  
Styrene Oxide ◽  
Intermolecular Forces ◽  
Molecular Structures ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Self Recognition ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractChiral molecular recognition is a pivotal phenomenon in biomolecular science, governed by subtle balances of intermolecular forces that are difficult to quantify. Non-covalent interactions involving aromatic moieties are particularly important in this realm, as recurring motifs in biomolecular aggregation. In this work, we use high-resolution broadband rotational spectroscopy to probe the dynamic conformational landscape enclosing the self-pairing topologies of styrene oxide, a chiral aromatic system. We reach a definite assignment of four homochiral and two heterochiral dimers using auxiliary quantum chemistry calculations as well as structure-solving methods based on experimental isotopic information. A complete picture of the dimer conformational space is obtained, and plausible routes for conformational relaxation are derived. Molecular structures are discussed in terms of conformational flexibility, the concerted effort of weak intermolecular interactions, and their role in the expression of the molecular fit.

scholarly journals Disclosing the multi-faceted world of weakly interacting inorganic systems by means of NMR spectroscopy

2016 ◽  
Vol 45 (7) ◽  
pp. 2785-2790 ◽  
Author(s):  
Luca Rocchigiani ◽  
Alceo Macchioni
Keyword(s):  
Nmr Spectroscopy ◽  
Intermolecular Forces ◽  
Supramolecular Assemblies ◽  
Inorganic Systems ◽  
Weakly Interacting ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The potential of NMR spectroscopy to investigate inorganic systems whose structure and reactivity is affected by non-covalent interactions is described; supramolecular assemblies based on relatively unusual intermolecular forces or on more classical ones, still rather unexplored in solution, are considered.

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