Symmetry-breaking charge transfer in an excited acridine-dione derivative: Effects of hydrogen bonding, clustering, and cooperativity in mixtures of methanol and dimethylformamide

Feskov, Serguei V.; Бондарев, С. Л.; Райченок, Т. Ф.; Тихомиров, С. А.; Ivanov, Anatoly I.

doi:10.1016/j.molliq.2023.122386

Cited by 7 publications

(3 citation statements)

References 94 publications

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“…The present work is in a series on hydrogen bonded binary systems conducted combining experimental studies with molecular dynamics simulations with quantification of hydrogen bond networks done using average degree calculation through graph theory analysis [23] . Other recent studies on clustering of hydrogen bonded liquids were done using statistical and theoretical models to have a better understanding of the network structure in the liquid [24,25] . Our studies of ethanol‐methanol, [26] 1‐propanol‐ethanol, [27] 1‐propanol‐methanol [23] revealed anomalous behavior at lower concentration of either component [26] .…”

Section: Introductionmentioning

confidence: 76%

“…[23] Other recent studies on clustering of hydrogen bonded liquids were done using statistical and theoretical models to have a better understanding of the network structure in the liquid. [24,25] Our studies of ethanolmethanol, [26] 1-propanol-ethanol, [27] 1-propanol-methanol [23] revealed anomalous behavior at lower concentration of either component. [26] Studies of alcohol with acetone [28] and with aniline [28] showed a bunching in the hydrogen bond characteristics attributable to the alkyl chain length of alcohol and concentration of solute-solvent.…”

Section: Introductionmentioning

confidence: 99%

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Investigating Hydrogen Bonding Interactions in Aniline‐Acetone Binary Mixture through Molecular Dynamics Simulations

Ajmal Rahman,

Abdulkareem,

Swathi

et al. 2024

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Binary liquid systems serve as valuable prototypes for comprehending biologically and chemically relevant properties of hydrogen bonds, revealing both noteworthy patterns and anomalies in their behaviour. Aniline, acetone and their binary mixtures with other liquids are used in various industrial processes, drug design, and as cleaning agents. This study is a molecular dynamics exploration of aniline and acetone binary mixture, over a concentration range of 9 : 1–1 : 9 for each component. The investigation includes employing techniques such as radial distribution function (RDF), coordination number calculation, hydrogen bond statistics, and graph theoretical analysis (GTA) through the NetworkX module in python, cluster analysis, Voronoi entropy calculation, interaction energy calculation and FTIR spectroscopy for all concentrations studied. The results uncover a compelling trend: a decrease in the number of hydrogen bonds as the concentration of acetone increases. Additionally, increased acetone concentration correlates positively with the breakdown of larger and more complex hydrogen‐bonded structures, indicating the formation of small hydrogen‐bond structures.

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Section: Introductionmentioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Investigating Hydrogen Bonding Interactions in Aniline‐Acetone Binary Mixture through Molecular Dynamics Simulations

Ajmal Rahman,

Abdulkareem,

Swathi

et al. 2024

ChemistrySelect

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“…19,[40][41][42][43][44] A theory of the hydrogen bond effect on SBCT has been developed and applied to describe experimental data. [45][46][47] Recently, a review of the developed models and their applications for interpreting various experimental data from a unified perspective was published. 48 The effect of a dipole moment flip during the transition from the first to the second excited state is predicted.…”

Section: Introductionmentioning

confidence: 99%

Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules

Siplivy,

Ivanov

2024

The Journal of Chemical Physics

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The structure of the energy levels of excited symmetric donor–acceptor octupolar molecules suggests a completely symmetric state and a degenerate doublet. For most molecules, the doublet is the first excited state, which is called the normal level order, but there are molecules with the reverse level order. Symmetry breaking charge transfer (SBCT) and its effect on the transient dipole moment in these structures are studied. It has been established that for reverse level order, SBCT is possible only if the reorganization energy exceeds a certain threshold, whereas for the normal level order, there is no such threshold. The lowest completely symmetric excited state is shown to become bright after SBCT. The dependence of the fluorescence transition dipole moment on the SBCT extent is calculated. It was established that the direction and magnitude of the transition dipole moment change similarly to the change in the dipole moment for the reverse level order, whereas for the normal level order, the changes are opposite. The effect of solvent thermal fluctuations on the transition dipole moment is simulated and discussed. A way for controlling the direction of the transition dipole moment by an external electric field is suggested.

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Symmetry breaking charge transfer in excited multibranched molecules and dimers: A unified standpoint

Ivanov

2024

Journal of Photochemistry and Photobiology C: Photochemistry Re

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Symmetry-breaking charge transfer in an excited acridine-dione derivative: Effects of hydrogen bonding, clustering, and cooperativity in mixtures of methanol and dimethylformamide

Cited by 7 publications

References 94 publications

Investigating Hydrogen Bonding Interactions in Aniline‐Acetone Binary Mixture through Molecular Dynamics Simulations

Investigating Hydrogen Bonding Interactions in Aniline‐Acetone Binary Mixture through Molecular Dynamics Simulations

Symmetry breaking charge transfer and control of the transition dipole moment in excited octupolar molecules

Symmetry breaking charge transfer in excited multibranched molecules and dimers: A unified standpoint

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