کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235037 | 1495267 | 2013 | 9 صفحه PDF | دانلود رایگان |

The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters were calculated by using B3LYP/6-31G(d,p) basis set. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. First order hyperpolarizability (β0) was calculated. The band gap energy was analyzed by UV–Visible recorded spectra and compared with theoretical band gap TD-DFT/B3LYP/6-31G(d,p) values. The intra-molecular hydrogen bonding interaction was identified between nitrogen and hydroxyl hydrogen (N⋯HO).
Figure optionsDownload as PowerPoint slideHighlights
► Structural properties of (E)-2HBA3IPA.
► Detailed vibrational assignments using TED.
► Intra-molecular charge transfer calculations.
► Hyperpolarizability calculation.
► Band gap energy.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 101, 15 January 2013, Pages 91–99