| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394932 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
⺠Structural, electronic and vibrational properties of 5-nitro-2-furaldehyde-semicarbazone (5N2FSC) investigated. ⺠Basis set effects on polarizability and the first order static hyperpolarizability of 5N2FSC shown graphically. ⺠The dipole moment (10.55 Debye) and hyperpolarizabilty (21.2 Ã 10â30 e.s.u.) of 5N2FSC are found to be very high. ⺠The HOMO, LUMO, MESP and contour maps drawn may lead to better understanding of the properties of the compound. ⺠UV-vis spectrum calculated using TD-DFT method, the electronic transitions identified as Ï â Ïâ and n â Ïâ type.
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Physical and Theoretical Chemistry
Authors
Vijay Narayan, Hriday Narayan Mishra, Onkar Prasad, Leena Sinha,