Correlation between physicochemical properties and non-covalent interactions involving l-arginine/l-histidine and semicarbazide hydrochloride at temperatures from 293.15 to 318.15 K

2020 ◽  
Vol 144 ◽  
pp. 106067 ◽  
Author(s):  
Jyoti Gupta ◽  
Anil Kumar Nain
Keyword(s):  
Physicochemical Properties ◽  
Semicarbazide Hydrochloride ◽  
Non Covalent Interactions ◽  
Covalent Interactions

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 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 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.

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

scholarly journals Heterogenisation of polyoxometalates and other metal-based complexes in metal–organic frameworks: from synthesis to characterisation and applications in catalysis

2021 ◽  
Author(s):  
P. Mialane ◽  
C. Mellot-Draznieks ◽  
P. Gairola ◽  
M. Duguet ◽  
Y. Benseghir ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Coordination Complexes ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Molecular Catalysts ◽  
Covalent Interactions

This review provides a thorough overview of composites with molecular catalysts (polyoxometalates, or organometallic or coordination complexes) immobilised into MOFs via non-covalent interactions.

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