TY - JOUR
T1 - Growth and spectral analysis of piperazinium L-tartrate salt
T2 - A combined experimental and theoretical approach
AU - Mathammal, R.
AU - Sudha, N.
AU - Shankar, R.
AU - Mani, Rajaboopathi
AU - Janagi, S.
AU - Prabavathi, B.
PY - 2017/3/5
Y1 - 2017/3/5
N2 - This report discusses crystal structure, molecular arrangements, vibrational analysis, UV-Vis-NIR spectrum, fluorescence emission and second harmonic generation (SHG) efficiency of piperazinium L-tartrate (PPZ2+·Tart2−) crystals with the support of theoretical analysis. A good optical quality PPZ2+·Tart2− crystals were grown from slow evaporation of aqueous solution. The PPZ2+·Tart2− crystal belongs to monoclinic system with non-centrosymmetric space group P21. The charge transfer from donor to acceptor moieties and corresponding changes in the bond lengths and bond angles have been observed. The observed functional group vibrations in the experimental FTIR and the Raman spectrum were assigned and compared with theoretical wavenumbers of PPZ2+·Tart2−.The electron distribution on the donor and acceptor in PPZ2+·Tart2− has been clearly visualised using molecular electrostatic potential map. Compared with L-tartaric acid, red shift was observed in absorption and fluorescence spectrum. The low value of dielectric constant and dielectric loss at the higher frequency and its high second harmonic efficiency suggest PPZ2+·Tart2− crystal is less defect free and suitable for NLO applications.
AB - This report discusses crystal structure, molecular arrangements, vibrational analysis, UV-Vis-NIR spectrum, fluorescence emission and second harmonic generation (SHG) efficiency of piperazinium L-tartrate (PPZ2+·Tart2−) crystals with the support of theoretical analysis. A good optical quality PPZ2+·Tart2− crystals were grown from slow evaporation of aqueous solution. The PPZ2+·Tart2− crystal belongs to monoclinic system with non-centrosymmetric space group P21. The charge transfer from donor to acceptor moieties and corresponding changes in the bond lengths and bond angles have been observed. The observed functional group vibrations in the experimental FTIR and the Raman spectrum were assigned and compared with theoretical wavenumbers of PPZ2+·Tart2−.The electron distribution on the donor and acceptor in PPZ2+·Tart2− has been clearly visualised using molecular electrostatic potential map. Compared with L-tartaric acid, red shift was observed in absorption and fluorescence spectrum. The low value of dielectric constant and dielectric loss at the higher frequency and its high second harmonic efficiency suggest PPZ2+·Tart2− crystal is less defect free and suitable for NLO applications.
KW - DFT
KW - Hyperpolarizability
KW - Organic salt
KW - Second harmonic generation
KW - Vibrational spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=84996538257&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2016.11.045
DO - 10.1016/j.molstruc.2016.11.045
M3 - Article
AN - SCOPUS:84996538257
SN - 0022-2860
VL - 1131
SP - 87
EP - 96
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
ER -