Muthuraja Perumal - Synthesis, spectral, thermal, optical, electrical, mechanical and structural characterisations and quantum chemical study of 4-nitrophenol: Urea molecular adduct crystals

Version 2

      Publication Details (including relevant citation   information):

      P. Muthuraja, M. Sethuram, M. Sethu Raman, M. Dhandapani and G. Amirthaganesan, Journal   of Molecular Structure,   1053 (2013) 5–14. http://dx.doi.org/10.1016/j.molstruc.2013.09.004

      Abstract:

      Organic non-linear single crystals of 4-Nitrophenol: Urea Adduct   (NPUA) have been grown by slow evaporation-solution growth   technique. The elemental analysis of the compound satisfies the   stoichiometric expectations. Vibrational frequencies of the grown   crystals have been identified by using FT-IR analysis. The   presence of different protons and carbon atoms of the grown   adduct was ascertained by 1H and 13C NMR   analyses. The UV–Visible spectroscopy study revealed that the   grown crystal has excellent transmittance and has wide band gap   in the visible province. The fluorescence emission spectrum has   also been recorded. Photoconductivity studies confirm positive   photoconductivity nature of the crystals. The crystal belongs to   the triclinic system with space group P1. The complete structural   analysis of the grown crystal has been done using single crystal   X-ray diffraction technique. Thermogravimetry (TG), Differential   Thermal Analysis (DTA) and Differential Scanning Calorimetry   (DSC) were carried out to characterise the thermal behaviour and   stability of NPUA. Dielectric studies have been carried out at   room temperature. Mechanical behaviour of NPUA was studied by   Vickers’s microhardness test. The nonlinear optical (NLO)   activity test using a Q-switched and pulsed Nd: YAG laser   confirms the generation of second harmonics. The Density   Functional Theoretical (DFT) study affords further insight on the   properties of the compound. Quantum Chemical Calculations (QCC)   have been performed through DFT method at B3LYP/6-31G(d) level of   theory. The optimised geometric parameters such as bond lengths,   bond angles, dipole moment, optimisation energy and vibrational   frequencies were reported and compared with the experimental   data.

      Address (URL): http://www.sciencedirect.com/science/article/pii/S0022286013007680