| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1403296 | Journal of Molecular Structure | 2013 | 12 Pages |
Abstract
⺠The optimized geometry of E and Z conformer of the studied molecule has been at B3LYP/6-31G(d,p). ⺠The experimental and calculated 1H NMR and 13C NMR chemical shifts has been also studied. ⺠The experimental and theoretical UV-Vis spectrum has been studied. ⺠The comparison among experimental, calculated (monomer and dimer) IR spectra in the region 4000-400 cmâ1 has been studied. ⺠Molecular graph of dimer has been studied with the help of AIM calculation.
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Authors
Amit Kumar, Poonam Rawat, Vikas Baboo, Divya Verma, R.N. Singh, Deepti Saxena, H.M. Gauniyal, Anoop Kumar Pandey, Harish Pal,