@article{ghosh_banerji_banerji_2016, 
  title={DFT studies on structure and spectroscopic properties of a,fβ-unsaturated ester dipolarophiles; Application in prediction of their reactivities with C-phenyl-N-methyl nitrone}, 
  DOI={10.5281/zenodo.5592329}, 
  abstractNote={Centre of Advanced Studies on Natural Products including Synthesis, Department of Chemistry, University College of Science and Technology, Kolkata-700 009, India E-mail : ablabcu@yahoo.co.uk; banerjijulie@yahoo.com Manuscript received 06 September 2015, accepted 06 January 2016 <strong>The optimized geometries, electrostatic potential maps, FMO energies, electronic chemical potentials, chemi­cal hardness, chemical softness, global and local electrophilicity indices and Fukui indices of a number of </strong><strong>a</strong><strong><em>,</em></strong><strong>β</strong><strong>-unsatur­</strong><strong>ated esters have been calculated at DFT/B3LYP/6-31++G(d,p) level of theory. DFT/B3LYP/6-311++G(d,p) calculated </strong><strong>1</strong><strong>H NMR and experimentally recorded chemical shift values show good agreement. The fundamental vibrational modes </strong><strong>have been assigned by comparing the theoretically computed and experimental frequencies. The thermodynamic param­eters are also presented. The calculated reactivity indices have been used to predict regioselectivities of these unsatur­</strong><strong>ated esters as dipolarophiles with <em>C</em>-phenyl-<em>N</em>-methyl nitrone.</strong>}, 
  publisher={Zenodo}, 
  author={Ghosh and Banerji, Avijit and Banerji, Julie}, 
  year={2016}, 
  month={Apr}
  }