0000000001309443
AUTHOR
Ali I. Ismail
Synthesis, molecular structure, spectroscopic properties and stability of (Z)-N-methyl-C-2,4,6-trimethylphenylnitrone.
Abstract New N-methyl-C-2,4,6-trimethylphenylnitrone 1 has been synthesized starting from N-methylhydroxylamine and mesitaldehyde. The product was fully characterized using different spectroscopic techniques; FTIR, NMR, UV–Vis, high resolution mass spectrometry and X-ray diffraction. The relative stability and percent of population of its two possible isomers (E and Z) were calculated using the B3LYP/6-311++G(d,p) method in gas phase and in solution. In agreement with the X-ray results, it was found that Z-isomer is the most stable one in both gas phase and solution. The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO), and chemical shift values were also c…
CCDC 1835082: Experimental Crystal Structure Determination
Related Article: Jamal Lasri, Ali I. Ismail, Matti Haukka, Saied M. Soliman|2015|Spectrochim.Acta,Part A|136|1857|doi:10.1016/j.saa.2014.10.096