Hydrogen bonding network present in monomer and dimer + 2OXA models of cocrystal.

Lubrication properties of imidazolium and phosphonium bis(oxalato)borate ionic liquids (ILs) are compared in a reciprocating sliding contact at 80 °C 140 °C. Both the influence alkyl chain length cation architecture on friction, wear lubricant breakdown investigated. Imidazolium ILs showed lower friction than though only phosphonium-based reduced wear. A longer case imidazolium-based ILs. Analysis scars was consistent with chemical solely anion. Chemical changes after tribotests were more...

Two new cocrystals of ezetimibe were identified and scale-up. Ezetimibe–proline cocrystal showed improved apparent solubility physical stability.

Crystal structures of 4-chloro- and 4-bromophenylboronic acids (1 2) hydrates 2 4-iodophenylboronic acid in two different forms (2a, 3a, 3b), which were characterized by single-crystal X-ray diffraction methods, are reported. In 1 2, −B(OH)2 a syn−anti conformation, but it exists syn−syn as well anti−anti conformations the hydrated 2a, 3b. all structures, molecules held together O−H···O interactions formed groups. The C−H···X (X = Cl, Br, I) play an important role crystal packing. Br···Br...

Nitrofurantoin (NTF) as an API and <sc>l</sc>-proline (LP) a co-former being used components to form model of cocrystal NTF-LP predict its crystal structure.

The purpose of this study was to enhance the solubility and dissolution a poorly water-soluble drug, tadalafil (TDF), by cocrystal formation with malonic acid (MOA), characterize structure quantify solution behavior. crystal revealed 1:1 stoichiometry, wherein TDF molecules form double layered through N–H···O═C interactions linked catemeric chain MOA via O–H···O hydrogen bonds. Cocrystal advantage (SA defined as Scocrystal/Sdrug) or supersaturation index determined from eutectic point...

Objectives were to study mechanical properties of various solid forms paracetamol and relate their crystal structures. Paracetamol form I (PRA), its cocrystals with oxalic acid (PRA-OXA) 4,4-bipyridine (PRA-BPY) hydrochloride salt (PRA-HCL) selected. Cocrystals scaled-up using rational crystallization methods. The resulting materials subjected different solid-state characterizations. powders sieved 90-360 µm sieve fraction was considered. These examined by scanning electron microscopy (SEM)...

In the last few decades, ionic liquids (ILs) have gained significant attention as lubricants and lubricant additives due to their polar nature, low vapour pressure tunable physicochemical properties. this work, quantum chemistry calculations atomistic Molecular Dynamics (MD) simulations were employed predict thermal degradation mechanisms of a potential lubricating agent - tributyloctylphosphonium bis(oxalato)borate ([P4,4,4,8][BOB]) IL. It was found that onset decomposition studied IL...

Atomistic molecular dynamics simulations have been performed to investigate volumetric quantities and dynamic properties of binary trihexyltetradecylphosphonium bis(oxalato)borate ([P6,6,6,14][BOB]) ionic liquid (IL)/water mixtures with different water concentrations. The predicted densities for typical [P6,6,6,14][BOB] IL/water are consistent available experimental data a relative discrepancy less than 3%. excess molar volumes all studied characterized by concave convex features,...

A Transition Anionic Complex (TAC) was formed and passed into [P_6,6,6,14][BOB] when Li[BOB] (but not Na[BOB]) used in the synthesis, significantly altering ILs' properties. The TAC transformed [BOB]⁻ IL upon heating at 413 K for 1 h.

The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to explore the presence hydrogen bonding interactions and structure-reactivity-property relationship between two constituents CAF Citric acid. was prepared by slurry crystallization. Powder X-ray diffraction (PXRD) analysis done characterize CAF-CA cocrystal. Also, differential scanning calorimetry (DSC) confirmed existence vibrational spectroscopic (FT-IR FT-Raman) signatures quantum chemical approach...

Paracetamol–4,4′-bipyridine cocrystal studied using vibrational spectroscopic and quantum chemical approach.

Ezetimibe (EZT) being an anticholesterol drug is frequently used for the reduction of elevated blood cholesterol levels. With purpose improving physicochemical properties EZT, in present study, cocrystals ezetimibe with L-proline have been studied. Theoretical geometry optimization EZT-L-proline cocrystal, energies, and structure-activity relationship was carried out at DFT level theory using B3LYP functional complemented by 6-311++G(d,p) basis set. To better understand role hydrogen...

The main purpose of this work was to investigate the potential ionic liquids (ILs) in crystal engineering. We have employed ILs with different combinations cations and anions study their role directing structure formation a nicotinamide (NIC) oxalic acid (OXA) system. A new form NIC–OXA salt (2:1) identified characterized using standard solid state tools such as powder X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis, Raman infrared spectroscopy. 2:1...

The computational modeling supported with experimental results can explain the overall structural packing by predicting hydrogen bond interactions present in any cocrystals (active pharmaceutical ingredients + coformer) as well salts. In this context, bonding synthons, physiochemical properties (chemical reactivity and stability), drug-likeliness behavior of proposed nicotinamide–oxalic acid (NIC–OXA) salt have been reported using vibrational spectroscopic signatures (IR Raman spectra)...

The hydrogen bond interactions in the cocrystal lead to spatial arrangements enhancing physicochemical properties.

The lubricating performance of trihexyl(tetradecyl)phosphonium bisoxalatoorthoborate (P-BOB) ionic liquid is analysed at 80 °C and 140 °C, compared to an containing a partially hydrated version the anion. reduction anions produces oxalate complexes that contribute synergistically lower friction. role in enhancing lubricity was indicated by fact anion precursor orthoborate complexed with oxalic acid. It consequently showed lowest friction °C. Upon heating, converted into [BOB]− displayed same...

Supramolecular assemblies of coordination polymers Zn(II) and bis(4-nitrophenyl)phosphoric acid, BNPP, with aza-donor compounds, 4,4'-bipyridine (bpy), 1,2-bis(4-pyridyl)ethane (bpyea), 1,2-bis(4-pyridyl)ethene (bpyee), 1,3-bis(4-pyridyl)propane (bpypa), have been reported. All the compounds are quite similar in three-dimensional packing, irrespective varied dimensions molecules. four were synthesized by treating BNPP corresponding molecules presence MeOH water as solvents. The structures...

AbstractAbstractThe present work focuses on the structural properties, spectroscopic signatures, intermolecular hydrogen bonding interactions, chemical and biological activity of nicotinamide (NIC) based its monomeric trimeric models using density functional theory vibrational spectroscopy. FT-IR FT-Raman spectra were obtained double-side forward-backward acquisition mode under vacuum. UV-Vis absorption recorded in methanol compared with calculated values. Geometry optimization wavenumbers...

In the present work, nicotinamide-oxalic acid (NIC-OXA, form I) salt was crystallized by slow evaporation of an aqueous solution. To understand molecular structure and spectroscopic properties NIC after co-crystallization with OXA, experimental infrared (IR), Raman signatures, X-ray powder diffraction (XRPD), differential scanning calorimetry (DSC) techniques were used to characterize validate salt. The density functional theory (DFT) methodology adopted perform all theoretical calculations...

Abstract Cu(I) and Ni(II) coordination polymers with 4,4′‐bipyridine 2,2′‐bipyridine, respectively, that have been synthesized from an ionic liquid (1‐ethyl‐3‐methylimidazolium tetrafluoroborate) gave different environment supramolecular networks than the corresponding synthesis other solvents. The resultant complexes were characterized by single crystal x‐ray diffraction methods.

The aim of the present study is to understand role intermolecular hydrogen bond interactions in paracetamol hydrochloride monohydrated salt. Paracetamol monohydrate salt (PRA-HCl), along with...