Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation

Okuda, Masaki; Higashi, Masahiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Kazuhiro

doi:10.1016/j.cplett.2017.03.008

Cited by 4 publications

(2 citation statements)

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“…The solvatochromic charge model with distributed interaction sites has also been applied to SCN – anion and 2-nitro-5-thiocyanate benzoic acid (NTBA) in water by Tominaga and co-workers. The SCN frequency shifts are described by using 28 and 35 interaction sites for SCN – and NTBA, respectively.…”

Section: Semiempirical Approaches: Vibrational Spectroscopic Mapsmentioning

confidence: 99%

“…applied to SCNanion346 and 2-nitro-5-thiocyanate benzoic acid NTBA in water49 by Tominaga and co-workers The SCN frequency shifts are described by using and 35 interaction sites for SCNand NTBA, respectively The solvatochromic charge model can reproduce experimental blue shifts of the SCN frequencies of SCNand NTBA in water It was found that the calculated FFCFs of SCNand NTBA in water are fitted by a double exponential function and that the slow component with the time scale of ~1 ps arises from the H-bond network rearrangements around the solute molecules By examining the spatially-resolved SCN frequency fluctuation, Okuda et al , showed that the SCN frequency fluctuation of SCNis mainly determined by water molecules in the first hydration shell, i e , within ~3 5 Å from the SCNmolecule, whereas that of NTBA is affected by water molecules in more extended region, i e , within ~7 Å from the NTBA molecule…”

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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

et al. 2020

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Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent nonlinear vibrational spectroscopic techniques have been developed and enabled researchers to study time-correlations of the fluctuating frequencies that are directly related to solute-solvent dynamics, dynamical changes in molecular conformations and local electrostatic environments, chemical and biochemical reactions, protein structural dynamics and functions, characteristic processes of functional materials, and so on. In order to gain incisive and quantitative information on the local electrostatic environment, molecular conformation, protein structure and inter-protein contacts, ligand binding kinetics, and electric and optical properties of functional materials, a variety of vibrational probes have been developed and site-specifically incorporated into molecular, biological, and material systems for time-resolved vibrational spectroscopic investigation. However, still, an allencompassing theory that describes the vibrational solvatochromism, electrochromism, and dynamic fluctuation of vibrational frequencies has not been completely established mainly due to the intrinsic complexity of intermolecular interactions in condensed phases. In particular, the amount of data obtained from the linear and nonlinear vibrational spectroscopic experiments has been rapidly increasing, but the lack of a quantitative method to interpret these measurements has been one major obstacle in broadening the applications of these methods. Among various theoretical models, one of the most successful approaches is a semi-empirical model generally referred to as the vibrational spectroscopic map that is based on a rigorous theory of intermolecular interactions. Recently, genetic algorithm, neural network, and machine learning approaches have been applied to the development of vibrational solvatochromism theory. In this review, we provide comprehensive descriptions of the theoretical foundation and various examples showing its extraordinary successes in the interpretations of experimental observations. In addition, a brief introduction to a newly created repository website (http://frequencymap.org) for vibrational spectroscopic maps is presented. We anticipate that a combination of the vibrational frequency map approach and state-of-theart multidimensional vibrational spectroscopy will be one of the most fruitful ways to study the structure and dynamics of chemical, biological, and functional molecular systems in the future.

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Section: Semiempirical Approaches: Vibrational Spectroscopic Mapsmentioning

confidence: 99%

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confidence: 99%