PMID- 24704485
OWN - NLM
STAT- MEDLINE
DCOM- 20141209
LR  - 20140424
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 128
DP  - 2014 Jul 15
TI  - Vibrational spectroscopic study, charge transfer interaction and nonlinear 
      optical properties of L-asparaginium picrate: a density functional theoretical 
      approach.
PG  - 781-9
LID - S1386-1425(14)00358-8 [pii]
LID - 10.1016/j.saa.2014.02.159 [doi]
AB  - Single crystals of L-asparaginium picrate (LASP) were grown by slow evaporation 
      technique at room temperature and were the subject of an X-ray powder diffraction 
      study to confirm the crystalline nature of the synthesized compound. FT-IR and 
      Raman spectra were recorded and analyzed with the aid of the density functional 
      theory (DFT) calculations in order to make a suitable assignment of the observed 
      bands. The optimum molecular geometry, normal mode wavenumbers, infrared and 
      Raman intensities and the first hyperpolarizability were investigated with the 
      help of B3LYP method using 6-31G(d) basis set. The theoretical FT-IR and Raman 
      spectra of LASP were simulated and compared with the experimental data. A good 
      agreement was shown and a reliable vibrational assignment was made. Natural bond 
      orbital (NBO) analysis was carried out to demonstrate the various inter and 
      intramolecular interactions that are responsible for the stabilization of the 
      title compound leading to high NLO activity. A study on the electronic properties 
      was performed by time-dependent DFT (TD-DFT) approach. The lowering in the HOMO 
      and LUMO energy gap explains the eventual charge transfer interactions that take 
      place within the molecules.
CI  - Copyright (c) 2014 Elsevier B.V. All rights reserved.
FAU - Elleuch, Nabil
AU  - Elleuch N
AD  - Laboratoire de Physique Appliquee (LPA), Universite de Sfax, Faculte des 
      Sciences, BP 802, 3000 Sfax, Tunisia. Electronic address: 
      nabil.elleuch@gmail.com.
FAU - Amamou, Walid
AU  - Amamou W
AD  - Laboratoire des Sciences des Materiaux et d'Environnement, Universite de Sfax, 
      Faculte des Sciences, BP 1171, 3000 Sfax, Tunisia.
FAU - Ben Ahmed, Ali
AU  - Ben Ahmed A
AD  - Laboratoire de Physique Appliquee (LPA), Universite de Sfax, Faculte des 
      Sciences, BP 802, 3000 Sfax, Tunisia.
FAU - Abid, Younes
AU  - Abid Y
AD  - Laboratoire de Physique Appliquee (LPA), Universite de Sfax, Faculte des 
      Sciences, BP 802, 3000 Sfax, Tunisia.
FAU - Feki, Habib
AU  - Feki H
AD  - Laboratoire de Physique Appliquee (LPA), Universite de Sfax, Faculte des 
      Sciences, BP 802, 3000 Sfax, Tunisia.
LA  - eng
PT  - Journal Article
DEP - 20140312
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (Picrates)
RN  - 7006-34-0 (Asparagine)
SB  - IM
MH  - Asparagine/*chemistry
MH  - *Models, Molecular
MH  - Molecular Structure
MH  - Picrates/*chemistry
MH  - Spectroscopy, Fourier Transform Infrared/methods
MH  - Spectrum Analysis, Raman/methods
MH  - X-Ray Diffraction/methods
OTO - NOTNLM
OT  - Charge transfer
OT  - DFT
OT  - First hyperpolarizability
OT  - NBO analysis
OT  - Vibrational spectra
OT  - l-Asparaginium picrate
EDAT- 2014/04/08 06:00
MHDA- 2014/12/15 06:00
CRDT- 2014/04/08 06:00
PHST- 2013/12/18 00:00 [received]
PHST- 2014/02/20 00:00 [revised]
PHST- 2014/02/23 00:00 [accepted]
PHST- 2014/04/08 06:00 [entrez]
PHST- 2014/04/08 06:00 [pubmed]
PHST- 2014/12/15 06:00 [medline]
AID - S1386-1425(14)00358-8 [pii]
AID - 10.1016/j.saa.2014.02.159 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:781-9. doi: 
      10.1016/j.saa.2014.02.159. Epub 2014 Mar 12.