The reduction of HfCl4 with Li[AlH4] under ionothermal conditions using (BMIm)[AlCl4] as solvent and reactant gives the compound (BMIm)2[Hf9Cl14H8(AlCl4)6] in moderate yield. It contains nona-nuclear metalloid cluster units an unprecedented arrangement metal atoms. This can be described by a polyhedron consisting two trigonal bipyramids, which are fused one basal Hf atom. edges Hf9 bridged Cl a...

Here, five bonds to carbon through tri-coordination are theoretically established in the global minimum energy isomers of Al3C3− anion (1a) and Al3C3 neutral (1n) for first time. Various Al3C3−/0 identified using density functional theory at PBE0-D3/def2-TZVP level. Chemical bonding features thoroughly analyzed these two (1a 1n) with different topological quantum chemical tools, such as adaptiv...

Molecularly imprinted polymers (MIPs) were synthesized and applied for the selective extraction of oblongifolin C (OC) from fruit extracts of Garcinia yunnanensis Hu. A series of experiments and computational approaches were employed to improve the efficiency of screening for optimal MIP systems in the study. The molar ratio (1:4) was eventually chosen based on the comparison of the binding ene...

2-Substituted N-methoxy-9-methyl-9H-purin-6-amines were synthesized either from their corresponding 6-chloro-9-methyl-9H-purines or 2-chloro-N-methoxy-9-methyl9H-purin-6-amine. Great diversity in the amino/imino tautomeric ratios was observed and calculated based on 1H NMR. The tautomers were identified by 1D and 2D 1H, 13C, and 15N NMR techniques, and showed significant variation both in 13C a...

Complexes of glutamic acid (Glu) cationized with Zn2+ and Cd2+ were examined by infrared multiple photon dissociation (IRMPD) action spectroscopy using light generated from a free electron laser. Complexes of deprotonated Glu with Zn2+, [Zn(Glu-H)ACN]+ (where ACN = acetonitrile, CH3CN), and intact Glu with CdCl+, CdCl+(Glu) were formed. Notably, photodissociation induces Glu fragmentation rathe...

Complexes of asparagine (Asn) cationized with Zn2+ and Cd2+ were examined by infrared multiple photon dissociation (IRMPD) action spectroscopy using light generated from a free electron laser. Electrospray ionization yielded complexes of deprotonated Asn with Zn2+, [Zn(Asn-H)]+, and intact Asn with CdCl+, CdCl+(Asn). Series of low energy conformers for each complex were found using quantum chem...

In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding complexes. We used a series of benzene substituted iodine derivatives C₆H₄(IF₄)Y (Y = H, NH₂, OCH₃, F, CN, and CF₃) as Lewis acids and used Cl- as electr...

Reactions of β-azolyl enamines and nitrile oxides were studied by both experimental and theoretical methods. (E)-β-(4-Nitroimidazol-5-yl), (5-nitroimidazol-4-yl) and isoxazol-5-yl enamines smoothly react regioselectively at room temperature in dioxane solution with aryl, pyridyl, and cyclohexylhydroxamoyl chlorides without a catalyst or a base to form 4-azolylisoxazoles as the only products in ...

Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an ...

Abstract This communication gives an overview of the relationships between four reactions that although related were not always perceived as such: S N 2, Walden, Finkelstein, and Menshutkin. Binary interactions (S 2 & Menshutkin, Walden Menshutkin Finkelstein) reported. Carbon, silicon, nitrogen, phosphorus central atoms fluorides, chlorides, bromides, iodides lateral considered. Theoretica...