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To design efficient sensitizers for dye-sensitized solar cells (DSSCs), a series of porphyrin sensitizers with different electron-donating and withdrawing substituents are investigated using the density functional theory (DFT) and time-dependent DFT approach. We found that the designed dyes have smaller highest occupied molecular orbital to lowest(More)
The role of ethylene sulfite (ES) as an electrolyte additive for lithium ion batteries is explained by investigating the one- and two-electron reductive decomposition of ES and (ES)Li(+)(PC)(n) (n = 0-2), both in vacuum and solvent, with the aid of high-level density functional theory calculations. The open-chain radical, which is formed as a result of(More)
High-pressure infrared spectroscopy was applied to study the hydrogen-bonding structures of 1-butyl-3-methylimidazolium halides/D2O mixtures. No drastic changes were observed in the concentration dependence of the alkyl C-H band frequency at high concentration of 1-butyl-3-methylimidazolium chloride. Nevertheless, the alkyl C-H exhibits an increase in(More)
The photodissociation of isotope-labeled toluene C(6)H(5)CD(3) and C(6)H(5)(13)CH(3) molecules at 6.4 eV under collision-free conditions was studied in separate experiments by multimass ion imaging techniques. In addition to the major dissociation channels, C(6)H(5)CD(3) --> C(6)H(5)CD(2) + D and C(6)H(5)CD(3) --> C(6)H(5) + CD(3), the respective(More)
A series of organic sensitizers based on different configurations such as D-π-A, D-[π]n-A, D-π-[A]n, [D]n-π-A, D-π-A-π-D, D-π-[A]n-π-D and D-[π-A]n-π-D (where n = 1-4) are designed using theoretical methods. The effects of repeating π-linker, donor-acceptor moieties and the substitution of additional donor-acceptor moieties on the optoelectronic properties(More)
We have designed a new set of D-π-A type organic dye sensitizers with different acceptor and anchoring groups, and systematically investigated their optoelectronic properties for efficient dye sensitized solar cell applications. Particularly, we have focused on the effects of anchoring groups on the dye aggregation phenomenon. TDDFT results indicate that(More)
Close interactions of the C(alpha)[bond]H- - -O type have been analyzed via X-ray crystallography and high-pressure infrared spectroscopy. The results demonstrate that the C(alpha)[bond]H- - -O interactions can offer an additional stability to the beta-sheet formation. X-ray structural data suggest that while 1-acetamido-3-(2-pyrimidinyl)-imidazolium(More)
This paper describes a systematic study on the clathrate structure of (H+)(H2O)21 using tandem mass spectrometry, vibrational predissociation spectroscopy, Monte Carlo simulations, and density functional theory calculations. We produced (H+)(H2O)n from a continuous corona-discharged supersonic expansion and observed three anomalies simultaneously at the(More)
The microscopic features of binary mixtures formed by an ionic liquid (EMI(+)TFSA(-) or EMI(+)FSA(-)) and a molecular liquid (acetonitrile or methanol) have been investigated by high-pressure infrared spectroscopy. On the basis of its responses to changes in pressure and concentration, the imidazolium C-H appears to exist at least in two different forms,(More)
We have investigated the aggregation behaviors of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate/water mixtures using high-pressure methods. Under ambient pressure, the IR spectra indicate that two types of O-H species: free O-H and bonded O-H, existing in ionic liquid/water mixtures. As samples were compressed, a continuous loss of the(More)