Ultraviolet resonance Raman (UVRR) spectroscopy has been used to characterize the structure and hydrogen bonding state of the distal histidine (His42) in horseradish peroxidase (HRP) complexed with carbon monoxide (HRP-CO). The HRP-CO - HRP UVRR difference spectrum in D(2)O solution at pD 7.0 shows two positive peaks at 1408 and 1388 cm(-)(1), which are ascribable to medium-to-weak and strong h...

In the cation of the title compound, C(21)H(16)N(3)O(2) (+)·Cl(-), the N atom in the 3-position of the imidazole ring is protonated. The three pendant aromatic rings are twisted from the plane of the imidazolium ring by dihedral angles of 31.69 (14)°, 31.09 (14)° and 34.77 (14)°. In the crystal structure, N-H⋯Cl hydrogen bonds link the mol-ecules, forming a chain parallel to the b axis.

In the cation of the title compound, C(21)H(16)N(3)O(2) (+)·NO(3) (-), the N atom in the 3-position of the imidazole ring is protonated. The three pendant aromatic rings are twisted from the plane of the imidazolium ring by dihedral angles of 22.75 (1), 79.63 (1) and 29.65 (1)°. In the crystal structure, N-H⋯O hydrogen bonds link the mol-ecules, forming an infinite one-dimensional chain paralle...

We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([C(n)mim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electrostatic potential surface (ESP) of the ion pair dimers. The Lennard-Jones parameters of the hydrogen atoms on the imidazolium ring were adj...

The crystal structure of the title mol-ecular salt, C5H11N3 (+)·2Cl(-), was redetermined. In comparison with the previous study [Bonnet et al. (1975 ▸). Bull. Soc. Fr. Mineral. Crist. 98, 208-213.], the positions of some H atoms were corrected, allowing a more accurate description of the hydrogen-bonding scheme. In addition, the absolute structure was also determined. The maximum differences in...

In the title compound, C(24)H(28)N(4)O(2) (2+)·2Br(-), the imidazolium cation is located on an inversion centre. The two imidazole rings are parallel to each other, whereas the imidazole and benzene rings make a dihedral angle of 77.25 (16)°. Non-classical inter-molecular C-H⋯Br hydrogen bonds link the imidazolium cations and the bromide anions into a three-dimensional network.

in the title compound, C(16)H(15)N(2) (+)·PF(6) (-), a precursor of N-heterocyclic carbene, the phenyl and benzyl rings are twisted away from the central imidazolium ring system, making dihedral angles of 70.30 (8) and 32.03 (10)°, respectively. The crystal structure is stabilized by C-H⋯F hydrogen bonds. Furthermore, P-F⋯π inter-actions involving imidazolium rings are observed [F⋯π = 2.9857 (1...

This study aimed to determine the antioxidant properties of sulfate monoesters ferulic, caffeic, dihydroferulic and dihydrocaffeic acids, main metabolites chlorogenic acids. These compounds are not commercially available, so they were synthesized in laboratory. The LC-MS/MS analysis allowed for full characterization these derivatives, which has made them reliable standards further research. Pur...

Imidazolium ion-terminated self-assembled monolayer (SAM)-modified electrodes achieve CO2 conversion while suppressing hydrogen evolution. Immobile imidazolium ion on gold (Au) electrodes reduce CO2 at low overpotential. The distance between electrode and imidazolium ion separated by alkane thiol affects CO2 reduction activity. CO2 reduction current depends on the tunnel current rate. Although ...

The title Schiff base compound, C(13)H(16)N(3)O(+)·PF(6) (-), was derived from the condensation of 2-hydroxy-benaldehyde with the ionic liquid 1-(2-amino-ethyl)-3-methyl-imidazolium hexa-fluoro-phosphate in an ethanol solution. The asymmetric unit comprises one cation and two PF(6) (-) anions. The dihedral angle between the aromatic and imidazole rings is 15.2 (2)°. An intra-molecular O-H⋯N hyd...