Effects of micro-solvation on the reaction dynamics of biphenyl cations following hole capture

Tachikawa, Hiroto

doi:10.1016/j.chemphys.2017.03.012

Cited by 3 publications

(1 citation statement)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The circuit of electron transport in Na-NTCDA (1,4,5,8-naphthalene-tetracarboxylic-dianhydride) was easily destroyed by a single water molecule 15 . In molecular devices comprising biphenyl molecules 16 , H 2 O strongly affected the hole transport properties. Thus, previous reports have shown that the H 2 O molecule generally produces negative effects on molecular electronics 17–20 .…”

Section: Introductionmentioning

confidence: 99%

Water-accelerated π-Stacking Reaction in Benzene Cluster Cation

Tachikawa

Iura

Kawabata

2019

Sci Rep

Self Cite

View full text Add to dashboard Cite

Single molecule electron devices (SMEDs) have been widely studied through both experiments and theoretical calculations because they exhibit certain specific properties that general macromolecules do not possess. In actual SMED systems, a residual water molecule strongly affects the electronic properties of the SMED, even if only one water molecule is present. However, information about the effect of H2O molecules on the electronic properties of SMEDs is quite limited. In the present study, the effect of H2O on the ON-OFF switching property of benzene-based molecular devices was investigated by means of a direct ab initio molecular dynamics (AIMD) method. T- and H-shaped benzene dimers and trimers were examined as molecular devices. The present calculations showed that a H2O molecule accelerates the π-stacking formation in benzene molecular electronic systems. The times of stacking formation in a benzene dimer cation (n = 2) were calculated to be 460 fs (H2O) and 947 fs (no-H2O), while those in a trimer cation (n = 3) were 551 fs (H2O) and 1019 fs (no-H2O) as an average of the reaction time. This tendency was not dependent on the levels of theory used. Thus, H2O produced positive effects in benzene-based molecular electronics. The mechanism of π-stacking was discussed based on the theoretical results.

show abstract

Section: Introductionmentioning

confidence: 99%

Water-accelerated π-Stacking Reaction in Benzene Cluster Cation

Tachikawa

Iura

Kawabata

2019

Sci Rep

Self Cite

View full text Add to dashboard Cite

show abstract

Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Coote

2022

Annual Reports in Computational Chemistry

View full text Add to dashboard Cite

Effects of Residual Water on Proton Transfer-Switching Molecular Device

Tachikawa

2024

Photochem

View full text Add to dashboard Cite

The excited state proton transfer (ESPT) reaction plays a crucial role in DNA defense and ON-OFF proton-switching molecular devices. o-Hydroxybenzaldehyde (OHBA) is the simplest model-molecule for the ESPT reactions where a proton is transferred from OH to C=O carbonyl groups by photo-excitation. In the present study, the reaction mechanism of ESPT in OHBA was investigated by means of the direct ab initio molecular dynamics (AIMD) method. The triplet (T1) state of OHBA, OHBA(T1), was considered as the excited state of OHBA. The dynamic calculations showed that fast PT occurred from OH to C=O carbonyl groups at the T1 state. The time of PT was calculated to be 34–57 fs in OHBA(T1). The spin density was mainly distributed on the benzene ring (Bz) at time zero. The density was gradually transferred from Bz to C=O as a function of time on the T1 surface. When the spin density on C=O was larger than that on Bz (at time = 35–43 fs), the proton of OH was rapidly transferred to C=O. The localization of spin density on C=O dominated strongly the PT rate. Next, the effects of residual water (H2O) on the PT rate were investigated using OHBA-H2O 1:1-complexes to elucidate the effects of H2O on the PT rate in the ON-OFF proton-switching molecular devices. The PT rates were strongly dependent on the position of H2O around OHBA. The reaction mechanism is discussed based on theoretical results.

show abstract

Effects of micro-solvation on the reaction dynamics of biphenyl cations following hole capture

Cited by 3 publications

References 39 publications

Water-accelerated π-Stacking Reaction in Benzene Cluster Cation

Water-accelerated π-Stacking Reaction in Benzene Cluster Cation

Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Effects of Residual Water on Proton Transfer-Switching Molecular Device

Contact Info

Product

Resources

About