Substituent effect study on experimental 13C NMR chemical shifts of (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives

Synthesis and Investigations of Building Blocks with Dibenzo[b,f] Oxepine for Use in Photopharmacology

“…As well as the differences in the course of the reaction, m 3-nitrodibenzo[b,f]oxepines with paraformaldehyde were also related to ferences in electron densities (3a-3d) and steric hindrance (3e). To obtain a picture of the changes induced by a substituent, we used the SCS [60] pa (substituent-induced chemical shifts, Table 3) for the 13 C NMR chemical sh interpretation of the SCS in the 13 C NMR spectra was a well-established me investigating the electronic interactions in various molecular systems des absence of any simple and general relationship between the chemical shifts electron density at a given nucleus [61][62][63]. The data in Table 3 were coll the form of substituent-induced chemical shifts.…”

TDOS/PDOS/OPDOS, reduced density gradient (RDG) and molecular docking studies of [3-(3-bromophenyl)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene) diacetate

“…5.0.9 software [16] program. X-ray structural parameters of BDBD was used as initial guess for geometry optimization [13]. The molecular structure of the studied compound in the ground state was optimized by the using the three-parameter hybrid functional of Becke based on the correlation functional of Lee, Yang, and Parr (B3LYP) level [17 ,18] at the 6-311G(d,p) basis set.…”

“…Aromatic nitrile oxides are produced from the derivatives of hydroxamic acids, and aliphatic nitrile oxides from primary nitro compounds [12]. The synthesis of [3-(3bromophenyl)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene)diacetate (BDBD) was previously given in substituent effect study on experimental 13 C NMR chemical shifts of 4,5-dihydroisoxazole derivatives [13]. In our previous study, the crystal structure of the BDBD compound was investigated using single-crystal X-ray diffraction analysis [14].…”

Diffusion mixing with a volatile tertiary amine as a very efficient technique for 1,3-dipolar cycloaddition reactions proceeding via dehydrohalogenation of stable precursors of reactive dipoles

“…However, dipoles formed in situ in this way are prone to dimerization (Scheme 1), which significantly limits the range of target heterocycles, which are often obtained in unsatisfactory yields even in the case of stabilized dipoles. [15][16][17][18][19][20][21] In this regard, the literature mainly presents the reactions with aryl nitrile oxides and nitrile imines for which side dimerization processes proceed relatively slowly. [14][15][16][17][18] Alternative ways to generate stabilized and unstabilized nitrile oxides and nitrile imines are described mainly in relation to the simplest alkenes [22][23][24][25][26][27][28] and significantly restricted in the choice of substrates due to the use of dehydrating and oxidizing agents, [22][23][24][25] high reaction temperature, 22,26 or reagent rearrangements.…”