ABSTRACT The two-component reaction of 1,2-phenylenediamine derivatives and trichloroacetyl isocyanate proceeded smoothly and cleanly at room temperature and N-(1H-benzimidazol-2-yl) acetamide derivatives afforded in excellent yields and no side reactions were observed. The structures of the products were confirmed by IR,1H NMR, 13C NMR, and elemental analysis. Also, in this investigation, the structural, electronic properties, IR, 13C and 1H NMR parameters of synthesized molecules were computed in gas in the M062X/6-311G(d,p) level of theory. 1H and 13C NMR chemical shifts were evaluated by employing of the gauge-invariant atomic orbital (GIAO) method. NBO analysis was exploited to examining of the atomic charges and their second order stabilization energy within these molecules.

Brucella is an intracellular pathogen capable of infecting animals and humans. The aim of this study was to identify Brucella spp in sera of high risk individuals by a polymerase chain reaction (PCR)-based method. A total of 180 patients suspected to have Brucellosis were examined by serological tests. To establish a PCR protocol for diagnosis of active brucellosis, DNA was extracted from the serum samples by using a commercial kit. PCR amplification was done for detection of Brocella DNA using BCSP31 target gene and IS711 locus. The PCR assay showed that an amplicon of 223 bp was obtained in 73.8% (133/180) of the tested sera using primers (B4/B5) derived from a gene encoding the 31-kDa Brucella abortus antigen. In another PCR, an amplicon of 498 bp was obtained in 63.8% (115/180) of the samples using Brucella abortus-specific primers derived from a locus adjacent to the 3'-end of IS711, and also an amplicon of 731 bp was produced in 4.4% (8/180) of the tested samples using Brucella melitensis-specific primers. When the Wright method was used as a gold standard, the sensitivity and specificity of the PCR technique for genus identification were found to be 96 and 80.7%, respectively. However, the sensitivity value obtained with the species-specific PCR method was 82%, and specificity was similar to that previous reported. This is the first report of a high frequency of Brucella abortus in patients suspicious of Brucellosis from the Zanjan province.

Synthesis of electron-poor alkenes has been reported by 1,2-proton shift and elimination of triphenyl phosphine from phosphorus ylide in good to high yields. The structures of six novel products were deduced from their IR, ¹H NMR, and 13C NMR spectra. The B3LYP/HF calculations for computation of ¹H and 13C NMR chemical shifts have been carried out for the compounds with the 6-31G* basis set utilizing the GIAO approach. In addition, theoretical configurations of the title compound were studied in terms of the combined analysis of the HOMO-LUMO energy gap, NBO analysis, thermodynamic parameters and molecular electrostatic potential (MEP). Also ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ) and electrophilicity (ω) of the title molecule are reported. All calculations were performed using B3LYP method with the 6-31G* basis set.

A reação de Passerini de indano-1,2,3-triona, isocianetos e derivados do ácido benzóico ocorre a temperatura ambiente, conduzindo a derivados estericamente congestionados de indano-1,3-diona 2,2-dissubstituídas em excelentes rendimentos. A reação é limpa, ocorre sob condições brandas e reações laterais não foram observadas.

The Passerini reaction of indane-1,2,3-trione, isocyanides and benzoic acid derivatives proceed at room temperature and sterically congested 2,2-disubstituted indane-1,3-dione derivatives are synthesized in excellent yields. The reaction proceeds smoothly and cleanly under mild conditions and no side reactions are observed.