A systematic understanding of orbital energy shift in polar solvent

Iida, Kazuhiro; Yokogawa, Daisuke; Sato, Hirofumi; Sakaki, Shigeyoshi

doi:10.1063/1.3068531

Cited by 14 publications

(13 citation statements)

References 32 publications

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“…34,[44][45][46][47] We therefore determined, in the first step, the geometry of deposition through BB-type adsorption, using periodic slab model for vacuum and cluster method for solvent calculations. The optimized geometries of deposition on (TiO2) 38 cluster surface in acetonitrile is shown in Fig. 8.…”

Section: Ct-character Excited States and Solvatochromic Shiftsmentioning

confidence: 99%

Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study

Azar

Payami

2014

Phys. Chem. Chem. Phys.

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In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar cells. To determine the solvatochromic shifts, both the implicit and mixed implicit-explicit models have been used. The connection between the solvatochromic shifts and the changes of dipole moments in the excitation process is discussed. The difference in excitation charge transfer is utilized to explain the experimentally observed difference in J sc for Y1 and Y2. Investigating the interactions of I 2 molecules in the electrolyte solution with the coadsorbents showed that with Y1 the recombination loss was weakened through decreasing the I 2 concentration near the TiO 2 surface, whereas with Y2 it was increased. As a result, the higher values of both J sc and V oc with Y1 coadsorbent explains its experimentally observed higher efficiency. The present study sheds light on how to design and engineer newer coadsorbents or organic dyes for higher efficiencies.

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Section: Ct-character Excited States and Solvatochromic Shiftsmentioning

confidence: 99%

Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study

Azar

Payami

2014

Phys. Chem. Chem. Phys.

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“…In general, electronic structure is considered to be significantly affected by solvation, and even the order of orbital‐energy level could be exchanged . In pCA, however, the excitation energy in aqueous solution is not much different from the isolated molecule, and shows slight red shift with all the computations (Table ); PCM (∼0.3 eV) and RISM‐SCF‐SEDD (∼0.1 eV), which is consistent with the fact that the absorption property is hardly affected by solvation.…”

Section: Resultsmentioning

confidence: 99%

Photo absorption of ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

et al. 2017

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Photo absorption properties of p-coumaric acid, the chromophore of photoactive yellow protein, in aqueous solution were investigated by means of reference interaction site model self-consistent field with spatial electron density distribution (RISM-SCF-SEDD) method. RISM-SCF-SEDD is a combination methodology of electronic structure theory and statistical mechanics for molecular liquids. Here, time-dependent density functional theory was coupled with RISM equation to study the electronic structure of p-coumaric acid in aqueous system. Excitation energies of the chromophore in its neutral, two monoanionic and dianionic forms were computed to elucidate the effect of the deprotonation and solvation on the spectroscopic properties. We found that solvation strongly affects the excitation character of the chromophore, especially for phenolate anion and dianion. The free energy difference among the four protonation states is also discussed. © 2017 Wiley Periodicals, Inc.

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“…Iida et al [42] have discussed a systematic framework for understanding the orbital energy shifts that arises due to the effect of solvation. The orbital energy shift of ith level, ∆ i , is proportional to the dot product of the change in the dipole moment associated with ith molecular orbital ( ∆µ i ) and total dipole moment of the molecule ( µ 0 ), i.e., Figure 6 shows the spatial distributions and dipole moments for HOMO and LUMO as well as the total dipole moment of the representative compact and extended configurations of NC system.…”

Section: Ground State Electronic Structurementioning

confidence: 99%

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

Jong¹,

Azar²,

Grisanti³

et al. 2018

Preprint

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<div>We combine absorption and fluorscence spectroscopy experiments and theoretical modeling to specifically examine the role of termini interactions on the optical properties.</div><div><div>Optical absorption and fluorescence is measured for a six-chain amino acid 2Y3J (AIIGLM) which forms a segment of the full amyloid beta 1-40. In order to explore the sensitivity of the optical properties to the termini interactions, the experiments were repeated by acetylating the N-terminus.</div><div>Although atomic force microscopy experiments indicate the formation of some form of fibrilar or crystal aggregates in both systems, the optical properties are strikingly different - acetylation significantly reduces optical activity between 280-350 nm.</div></div>

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A systematic understanding of orbital energy shift in polar solvent

Cited by 14 publications

References 32 publications

Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study

Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study

Photo absorption of ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

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