|
Code:
TP14
|
Time Slot/Poster Number:
149
|
Session:
Sum Frequency Generation/Combined IR-Raman
|
Terahertz and FT-IR Spectral Analysis of a NLO material L-Glutamine Picrate: A DFT Study
|
| M.Amala Nathan; I. Hubert Joe
|
University of Kerala, Trivandrum, India
|
|
| View Abstract PDF |
| Summary |
Terahertz time-domain spectroscopy was used to measure the absorption spectra of L-Glutamine Picrate . A number of absorption peaks were observed in THz region , which are interpreted as originating from inter- and intramolecular vibrational modes. In parallel with the experimental study, density functional theory was applied to obtain structure and vibrational wavenumbers of the isolated L-glutamine picrate .
|
|
Code:
TP14
|
Time Slot/Poster Number:
151
|
Session:
Sum Frequency Generation/Combined IR-Raman
|
Structural Conformation and Vibrational studies of Nonlinear Optical material L-Prolinium picrate
|
| I. Hubert Joe1; V.K. Rastogi2; Bismi Edwin 1
|
1University of Kerala, Trivandrum, India; 2Department of Physics, CCS University, MEERUT, INDIA
|
|
| View Abstract PDF |
| Summary |
Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the nonlinear optical crystal L-prolinium picrate. The optimized geometry and harmonic vibrational frequencies of the compound have been investigated. The thermodynamic properties of the two conformers obtained by the variation in the location of the hydrogen atom in the carboxyl group are compared and the one which is more stable is chosen for vibrational analysis. A reliable assignment of the fundamentals was proposed based on the calculated wavenumber values and experimental infrared and Raman spectra. The first order hyperpolarizability of LPP was also calculated.
|
|
Code:
TP14
|
Time Slot/Poster Number:
152
|
Session:
Sum Frequency Generation/Combined IR-Raman
|
VIBRATIONAL STUDIES OF THE NONLINEAR OPTICAL CRYSTAL – 2,4-DINITROPHENOL
|
| Varadharajan Krishnakumar
|
Periyar University, Salem,Tamilnadu, India
|
|
| View Abstract PDF |
| Summary |
Organic single crystals are promising materials for non linear optical applications. 2,4 dinitro phenol is an organic crystal grown by slow evaporation solution growth technique. The crystals were studied by applying Raman spectroscopy. Polarised Raman spectra were recorded at different geometries and the significance of the spectra were discussed in detail. Besides Hyperpolarizibility calculations were calculated using HF 3-21 G level and the importance of the results were also discussed.
|
|
Code:
TP14
|
Time Slot/Poster Number:
153
|
Session:
Sum Frequency Generation/Combined IR-Raman
|
Orientation of Polycyclic Aromatic Hydrocarbon molecules in Langmuir-Blodgett films using Sum Frequency Generation spectroscopy
|
| A. Ballard Andrews1; Arthur McClelland2; Oona Korkeila1; Amber Krummel3; Alex Demidov2; Zhan Chen4
|
1Schlumberger Doll Research, Cambridge, MA; 2Northeastern University, Boston, MA; 3Harvard University, Cambridge, MA; 4University of Michigan, Ann Arbor, MI
|
|
| View Abstract PDF |
| Summary |
While many phenomenological interfacial studies with Polycyclic Aromatic Hydrocarbons have been reported little is known at the molecular level. PAHs are among the surface active constituents (e.g. asphaltenes) found in crude oils, so improved understanding of their interfacial properties could eventually lead to increases in produced crude oil by enhanced oil recovery methods. Our results demonstrate that the inherent complexity of the asphaltene crude oil sub-fraction is not a barrier to investigating interfacial properties at molecular scale. If nano-aggregates form during the compression phase prior to deposition, our results suggest that they retain a molecular orientation memory.
|