In this work, structural and dynamical properties of the binary mixture of 1-ethyl-3-methyl-imidazolium chloride and 1-ethyl-3-methyl-imidazolium thiocyanate are investigated from ab initio molecular dynamics simulations and compared to the pure ionic liquids. Furthermore, the binary mixture is simulated with two different densities to gain insight into how the selected density affects the diff...

The crystal structure of the title compound, C(9)H(20)NO(+)·Cl(-)·0.33(H(3)O(+)·Cl(-)), is composed of 4-hydr-oxy-2,2,6,6-tetra-methyl-piperidinium cations, hydroxonium cations and chloride anions, which are connected via O-H⋯O, O-H⋯Cl and N-H⋯Cl hydrogen bonding. The 4-hydr-oxy-2,2,6,6-tetra-methyl-piperidinium cation and one of the two crystallographically independent chloride anions are loca...

Methyl chloride (CH(3)Cl) and methyl bromide (CH(3)Br) are the primary carriers of natural chlorine and bromine, respectively, to the stratosphere, where they catalyze the destruction of ozone, whereas methyl iodide (CH(3)I) influences aerosol formation and ozone loss in the boundary layer. CH(3)Br is also an agricultural pesticide whose use is regulated by international agreement. Despite the ...

In the crystal structure of the title compound, C(4)H(8)N(3)O(+)·Cl(-), N-H⋯Cl hydrogen bonds link the components into chains along [010]. In addition, weak C-H⋯Cl hydrogen bonds link the chains into a two-dimensional network perpendicular to (001).

In the mol-ecule of the title compound, C(22)H(19)N(4)O(2) (+)·Cl(-), the 1,2,4-triazole ring is oriented at dihedral angles of 75.57 (14), 53.23 (13) and 68.11 (13)° with respect to the benzamide, aniline and phenol atomatic rings, respectively. An intra-molecular C-H⋯O hydrogen bond results in the formation of a non-planar ten-membered ring. In the crystal structure, inter-molecular O-H⋯Cl an...

The synthesis of 3-morpholino-7-[N-methyl-N-(4′-carboxyphenyl)amino]phenothiazinium chloride is reported here. Interestingly, non-symmetric phenothiazinium salt functionalized with a carboxylic acid group that allows the easy and stable anchoring on metal oxides. In addition, morpholine unit reduces dye aggregation tendency; thus, improving its potential applications in biomedical photo-electro...