Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study

The density functional theory calculations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one (CPCPP) are performed by using B3LYP and HSEh1PBE levels. These methods along with 6-311++G(d,p) basis set have been used to determine optimized molecular geometries, vibrational frequencies, electronic absorption wavelengths and bonding features of CPCPP. The solvent effect on the electronic absorption properties of CPCPP is examined at polar (ethanol and water) and nonpolar (toluene and n-hexane) solvents. In order to find the most stable conformers, conformational analysis is carried out by using B3LYP level. The computed small energy gaps between HOMO and LUMO energies show that the charge transfers occur within CPCPP. DFT calculations have been also performed to investigate the dipole moment (mu), mean polarizability (alpha), anisotropy of polarizability (Delta alpha), first order static hyperpolarizability (beta) for CPCPP. The obtained values show that CPCPP is an excellent candidate to nonlinear optical materials. NBO analysis has been used to investigate the bond strengths, molecular stability, hyperconjugative interactions and intramolecular charge transfer (ICT)

Spectroscopic (FT-IR,H-1 and C-13 NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)

In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000 -400 cm(-1) (2)-5-(4-nitrobenzyliden)-3-N(2-ethoxypheny1)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical calculations were performed by using density functional theory (DFT) method using 6-31G (d, p) and 6-311G (d, p) basis sets. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The first order hyperpolarizability and related properties (mu and alpha) for ARNO were also calculated. Stability of the molecule has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges of the title compound has been carried out by the same method and basis sets. Finally, molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been evaluated. (C) 2017 Elsevier B.V. All rights reserved

Round robin performance testing of organic photovoltaic devices

This study addresses the issue of poor intercomparability of measurements of organic photovoltaic (OPV) devices among different laboratories. We present a round robin performance testing of novel OPV devices among 16 laboratories, organized within the framework of European Research Infrastructure Project (SOPHIA) and European Energy Research Alliance (EERA). Three types of OPVs with different structures, dimensions and encapsulations are studied and compared with reference Si solar cells certified by accredited laboratories. The agreement of the measurements of these among different laboratories is analyzed by focusing on testing procedures, testing equipment and sample designs. A number of deviations and pitfalls are revealed and based on the analyses, a set of recommendations are suggested for improving the agreement among the measurements of such OPV technologies.European Commission's FP7 programme; European Energy Research Alliance (EERA); EUDP; UK Department for Business, Innovation and Skill