Six new multicomponent solids of 9-ethyladenine and oxalic acid have been detected characterized. The salt screening has performed by mechanochemical solvent crystallization processes. Single crystals the anhydrous salts in 1:1 2:1 nucleobase:coformer molar ratio were obtained solution elucidated single-crystal X-ray analysis. supramolecular interactions observed these studied using density fun...

in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

The series of substituted 1,2,4-selenodiazolium tetraphenylborate complexes were synthesized via cyclization between 2-pyridylselenylchloride, followed by the anion metathesis, and fully characterized. utilization anion, a strong ?-electron donor its phenyl rings, promoted formation assemblies exhibiting selenium–? interactions. chalcogen bonding (ChB) interactions involving ?-systems studied u...