Steady-state absorption and emission spectra were recorded by a Hitachi (U-3310) spectrophotometer and an Edinburgh (FS920) fluorimeter, respectively. Both wavelength-dependent excitation and emission response of the fluorimeter have been calibrated. DCM in methanol with Φ ~ 0.44 served as the standard for the calculation of the fluorescence quantum yields… (More)
In this study, we perform an MPW1K investigation on the kinetic stability of a cyclic boryl anion. According to our calculation, the bulkier the R and R' groups are, the more kinetically stable a five-membered boryl anion may be. Nitrogen should be a more efficient donor to increase the kinetic stability of a cyclic boryl anion than P, As, O, S and Se.… (More)
According to our theoretical approaches, a cyclic boryl anion can act as a Lewis base like its isoelectronic counterpart N-heterocyclic carbene, reducing the homolytic bond dissociation energy of B-H in BH(3). However, the donating efficiency is affected by the counter cation in both gas phase and nonpolar solvents. Moreover, we also predict the… (More)
3,4-Ethylenedioxythiophene and bis[2-(2-methoxyethoxy)ethoxy]thiophene bridged donor-acceptor molecules for dye-sensitized solar cells have been synthesized, one of which achieved a solar-to-energy conversion efficiency of 7.3%, compared to 7.7% optimized for N719 dye.
The lowest singlet and triplet potential energy surfaces for all group 15 HAsXH (X = N, P, As, Sb, and Bi) systems have been explored through ab initio calculations. The geometries of the various isomers were determined at the QCISD/LANL2DZdp level and confirmed to be minima by vibrational analysis. In the case of nitrogen, the global minimum is found to be… (More)
In this study, we apply UCCSD/6-31++G** to investigate the ability of an OH radical acting as a hydrogen bond acceptor with HF, HCl, and H(2)O (HO...HX; X=F, Cl, OH) or as a hydrogen bond donor with H(2)O and H(2)S (OH...XH(2); X=O and S). We also replace OH with H(2)O and make a fair comparison between them. Additionally, the counterpoise method (CP) has… (More)