The clean and facile electrochemical synthesis of hypervalent iodine reagents is a fast growing field. In the past 5 years, diverse number reaction types have been established, from fluorinations, oxidative cyclizations, C−N C−H couplings oxidations. Electrochemistry beneficial in terms sustainability as requirement for chemical oxidants eliminated. This contributes to cleaner processes with li...

A parameter-free, mean-field, multi-orbital Hubbard model with nonspherical Coulomb and exchange interactions, implemented around all-electron local-density approximation (LDA) calculations, correctly predicts the band-gap energy, the absence of dimerization, and the antiferromagnetic ground state of halogen-bridged linear-chain Ni compounds. This approach also reproduces the insulating ground ...

A series of 2'-hydroxy- and 2'-hydroxy-4',6'-dimethoxychalcones was synthesised and evaluated as inhibitors of human acetylcholinesterase (AChE). The majority of the compounds were found to show some activity, with the most active compounds having IC50 values of 40-85 µM. Higher activities were generally observed for compounds with methoxy substituents in the A ring and halogen substituents in ...

In this research at the first complex and its halogenated derivatives were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. In the 1- (4-fluorophenyl) -2, 3-dihydro-1 H-naphto- [1, 2-e] [1, 3] oxazine-3-n, there are 4 rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and ...

Fabrication and characterization of CH3NH3PbI3 ́x ́yBrxCly perovskite solar cells using mesoporous TiO2 as electron transporting layer and 2,21,7,71-tetrakis-(N,N-di-4-methoxypheny lamino)-9,91-spirobifluorene as a hole-transporting layer (HTL) were performed. The purpose of the present study is to investigate role of halogen doping using iodine (I), bromine (Br) and chlorine (Cl) compounds as do...

The past 30 years have witnessed a period of significant expansion in the use of halogenated compounds in the field of agrochemical research and development. The introduction of halogens into active ingredients has become an important concept in the quest for a modern agrochemical with optimal efficacy, environmental safety, user friendliness and economic viability. Outstanding progress has bee...

We report here the genome sequence of Labrenzia sp. EL143, an alphaproteobacterium isolated from the gorgonian coral Eunicella labiata that possesses various genes involved in halogen and aromatic compound degradation, as well as polyketide synthesis. The strain also maintains multiple genes that confer resistance to toxic compounds such as heavy metals and antibiotics.

We have established two classification rules that statistically accurate allow to separate carcinogenically active chemical compounds from inactive chemical compounds. The electronic and information properties of molecules are used as molecular descriptors. The threshold values of descriptors that characterize and determine the presence or absence of carcinogenic properties of chemical compound...