| DUBLIN | CORE | METADATA ITEM | METADATA FOR THIS DOCUMENT |
| 1 | Title | Title of Document | Experimental and Theoretical Investigation and NBO Analysis on the Structure of Pregabalin |
| 2 | Creator | Author's name, affiliation, country | S. HARIKRISHNAN and T.J.BHOOPATHY
PG and Research Department of Physics, Pachaiyappa’s College, Chennai- 600030, Tamilnadu, India |
| 3 | Subject | Dicipline(s) | Chemical Science |
| 3 | Subject | Keywords | Pregabalin, Vibrational spectra, DFT |
| 4 | Description | Abstract | A systematic vibrational spectroscopic assignment and analysis of pregabalin has been carried out by using FTIR, FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations-hybrid density functional methods (B3LYP) performed with 6-31G(d,p) basis set. Molecular equilibrium geometries, electronic energies, natural bond order analysis, IR intensities and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and selected assignment of the observed spectra have been proposed. The electronic properties, such as HOMO and LUMO energies and λmax were determined by time-dependent DFT (TD-DFT) method. The thermodynamic functions of the title molecule were also performed using DFT method. |
| 5 | Publishers | Organizing agency, location | WWW Publications, India |
| 6 | Contributor | Sponsor(s) | - |
| 7 | Date | Date (YYYY-MM-DD) | - |
| 8 | Type | Status & genre | Peer-reviewed Article |
| 8 | Type | Type | |
| 9 | Formate | File Formate | PDF |
| 10 | Identifier | Uniform Resource Identifier | Click Here |
| 10 | Identifier | Digital Object Identifier | |
| 11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 3 , Number (2), (2014) |
| 12 | Lanuguage | English=en | en |
| 13 | Relation | Supp.files | |
| 14 | Coverage | | - |
| 15 | Copyright | Copyright and permissions | |
