Yukihiro Ozaki

Yukihiro Ozaki
Kwansei Gakuin University · School of Science and Technology, Department of Chemistry

Professor

About

1,322
Publications
114,139
Reads
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38,951
Citations
Additional affiliations
April 1994 - present
Kwansei Gakuin University
Position
  • Professor
July 1993 - September 1993
Princeton University
Position
  • Senior Visitng Fellow
April 1989 - March 1993
Kwansei Gakuin University
Position
  • Professor (Associate)
Education
April 1975 - March 1978
Osaka Univeristy
Field of study
  • Physical and Inorganic Chemistry
April 1973 - March 1975
Osaka University
Field of study
  • Physical and Inorganic Chemistry
April 1969 - March 1973
Osaka University
Field of study
  • Chemistry

Publications

Publications (1,322)
Article
Full-text available
Anharmonic quantum chemical calculations were employed to simulate and interpret a near-infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and ternary combination bands, were obtained, accurately reproducing the lineshape of the experimental spectrum in the region of 10,000-4000 cm−1 (1000-2500 nm). The calculations...
Article
Full-text available
The purpose of this review is to demonstrate advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase. Molecular spectroscopy, particularly vibrational spectroscopy and electronic spectroscopy, has been used extensively for a wide range of areas of chemical sciences and materials science...
Chapter
Near-infrared (NIR) spectroscopy is a powerful tool in studies of physicochemical properties of various kinds of samples. In particular, NIR spectroscopy contributed considerable to our understanding of intermolecular interactions (e.g. hydrogen bonding), molecular structure, solvent effect, clustering, phase transitions, kinetics. Because of mecha...
Article
Full-text available
An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Article
Full-text available
Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemical fields of investigation. For instance, recent progresses in NIR hyperspectral imaging of biological systems may be noted. However, interpretation of NIR bands for biological samples is difficult and creates a considerable barrier in exploring the full...
Article
Full-text available
This work reports a theoretical study of infrared (IR) spectra of four nucleobases (adenine, cytosine, guanine, and thymine) in crystalline state. The effects responsible for the fine spectral features were revealed and the non-fundamental bands significantly contributing to IR fingerprint region were successfully reproduced. Additionally, we compa...
Conference Paper
Full-text available
Near-infrared (NIR; 12,500-4000 cm-1 ; 800-2500 nm) spectroscopy has distinguished itself over the last few decades as one of the most rapidly advancing analytical techniques throughout academia and industry. Despite being recognized mostly as an analytical tool, near-infrared spectroscopy contributed considerably to physical chemistry, e.g. by all...
Poster
Full-text available
Near-infrared (NIR) spectroscopy is a major analytical tool with marked importance in various applications. Yet, the physical background for the measured spectra routinely remains un-interpreted. Quantum mechanical calculations are capable of providing deep and independent insights and form a strong support in vibrational spectroscopy. Until recent...
Article
Submikrometer‐große Halbleiter‐Superstrukturen können als hoch effiziente, SERS‐aktive (SERS=oberflächenverstärkte Ramanstreuung) Substrate genutzt werden, wie W. Ji, B. Zhao, Y. Ozaki et al. in ihrer Zuschrift (DOI: 10.1002/ange.201907283) beschreiben. Die Superstruktur ermöglicht einen Synergieeffekt für die SERS‐Verstärkung durch Kopplung von La...
Article
Submicrometer‐sized semiconductor superstructures can be used as a highly efficient surface‐enhanced Raman scattering (SERS)‐active substrate, as described by W. Ji, B. Zhao, and Y. Ozaki et al. in their Communication (DOI: 10.1002/anie.201907283). The superstructure could provide a synergistic effect for the SERS enhancement by the coupling of the...
Article
Full-text available
The present study aims to suggest a method to identify defective tablets by near infrared (NIR) imaging. A newly developed portable imaging system (D-NIRs) was used in this study, in which the spectrometer is equipped with a high- density photodiode array detector to record high-quality spectra with 1.25 nm spectral resolution. This system is highl...
Article
Nontoxic to human γ-iron(III) oxide nanoparticles (γ-Fe2O3NPs) with ferrimagnetic and semiconductor properties, surface-functionalized with a peptide, can be useful as biosensors, drug-carriers, and therapeutic agents in MRI and hyperthermia. Surface-functionalized γ-Fe2O3NPs can protect tissue from damage caused by generation and attack of OH free...
Article
To date, the main methods of texture measurement are sensory testing and instrumental testing. These two testing methods are time-consuming and often destructive respectively. In this study, Raman spectroscopy was used to predict the texture of different frozen/thaw raw beef from continuous freezing and repeated freeze-thaw treatments. The effect o...
Article
An ultra-highly sensitive sensor with the function of chiral signal amplification has been proposed for the enantiomer discrimination of various amino acid enantiomers based on charge transfer (CT)-induced SERS spectroscopy....
Article
Full-text available
The present study demonstrates the applicability of at-line monitoring of the extraction process of Rosmarinus officinalis L. leaves (Rosmarini folium) and the development of near-infrared (NIR) spectroscopic analysis methods. Therefore, whole dried Rosmarini folium samples were extracted by maceration with 70% (v/v) ethanol. For the experimental d...
Article
A remarkable enhancement of Raman scattering is achieved by submicron‐sized spherical ZnO superstructures. The secondary superstructures of ZnO particles with a uniform diameter in the range of 220–490 nm was formed by aggregating ~13 nm primary single crystallites. By engineering the superstructure size to induce Mie resonances, leading to an elec...
Article
A remarkable enhancement of Raman scattering is achieved by submicron‐sized spherical ZnO superstructures. The secondary superstructures of ZnO particles with a uniform diameter in the range of 220–490 nm was formed by aggregating ~13 nm primary single crystallites. By engineering the superstructure size to induce Mie resonances, leading to an elec...
Article
Far-infrared (FIR) and low-frequency Raman bands in the 90-400 cm-1 region of crystalline nylon 6 in α form were assigned based on comparisons of experimental spectra and quantum mechanical calculations. A fragment methodology was applied in the calculations for explicit consideration of interchain interactions and crystal symmetry. The main featur...
Article
Poly(3‐hydroxybutyrate‐co‐3‐hydroxyhexanoate) (PHBH) is a biodegradable and highly flexible polymer, which should have various applications like inflation film, T die extruded films and sheets, injection‐molded and blow‐molded articles, etc. Despite its attractive features, it suffers from the limitation of slow crystallization during molding, and...
Article
In the present study, isothermal crystallization of asymmetric PLLA/PDLA blend (4/1) at around 100 °C was investigated by in-situ time-resolved FTIR and Raman Imaging measurement. FTIR result indicated that crystallization of homo-crystal (HC) was retarded due to the formation of large amount of stereocomplex (SC) in the isothermal process. A uniqu...
Chapter
Near‐infrared spectroscopy has distinguished itself by rather unexpected growth from an undervalued section of vibrational spectroscopy to one of the most widespread modern analytical techniques with strong prospects for further expansion. The technique offers considerable advantages in analytical routines, and its continuous growth has been stimul...
Article
A novel approach to use two-dimensional correlation spectroscopy (2D-COS) to analyze bilinear data is proposed. A phenomenon called Systematic Absence of Cross Peaks (SACPs) is observed in a 2D asynchronous spectrum. Two theorems relevant to SACPs have been derived. The SACP-based 2D-COS method has been successfully applied on analyzing bilinear da...
Article
Full-text available
The νCN band (νC≡N) is a sensitive probe of the state of compounds with nitrile groups. Hence, physicochemical properties of acetonitrile and its derivatives have been frequently investigated by means of vibrational (IR and Raman) spectroscopy. Near-infrared (NIR) spectroscopy combined with high-level quantum mechanical calculations offers deeper p...
Article
Full-text available
The νCN band (νC≡N) is a sensitive probe of the state of compounds with nitrile groups. Hence, physicochemical properties of acetonitrile and its derivatives have been frequently investigated by means of vibrational (IR and Raman) spectroscopy. Near-infrared (NIR) spectroscopy combined with high-level quantum mechanical calculations offers deeper p...
Article
A novel technique called AOSD@Job's, combining asynchronous orthogonal sample design scheme (AOSD) with Job's method, is proposed to estimate the stoichiometric ratio of two substances that form a supramolecular aggregate under intermolecular interactions. First, a mathematical analysis was performed along with the procedure of the AOSD@Job's metho...
Article
Full-text available
Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The physical backgroun...
Article
Interfacial charge transfer (CT) is of particular interest owing to its crucial effect on the performance of molecular photovoltaic (PV) devices. The characteristics and structures of interfacial materials, such as TiO₂ nanoparticles (NPs) in some solar cells, are the key factors employed to adjust the CT process. In this study, we compare three ki...
Article
TiO2‐NPs ändern die Richtung und den Weg des Grenzflächen‐Elektronentransfers und beschleunigen den Ladungstransferprozess in einem System aus Silber, p‐Mercaptopyridin und Eisenphthalocyanin. Abstract Interfacial charge transfer (CT) is of interest owing to its effect on the performance of molecular photovoltaic (PV) devices. The characteristics...
Article
This review outlines recent progress in molecular spectroscopy of electronic and vibrational transitions in a condensed phase. Among various spectroscopies, in this review, I have selected far-ultraviolet (FUV) spectroscopy, near-infrared (NIR) spectroscopy, Raman spectroscopy, and Terahertz (THz)/far-infrared (FIR) spectroscopy because our group h...
Article
A novel approach to constructing high-dimensional asynchronous spectra (nD-Asyn) is proposed. Three theorems relevant to 1D slices of nD-Asyn are revealed. nD-Asyn is used to analyze bilinear data from mixtures containing multiple components obtained via hyphenated techniques. The spectral contribution of different components can be removed in a st...
Article
Here, we aimed to identify biomarkers for mice oocyte maturation in metaphase II in vivo and in situ using Raman spectroscopy. Principal component analysis of 324 Raman data points of oocytes at Phase I, II, III, and IV showed that the phosphoric acid concentration uniformly increased in oocytes with higher developmental competence than in oocytes...
Article
Over the past ten years, great progress has been developed in the field of nanomaterials-based enzymes (nanozymes). In comparison with natural enzymes, nanozymes demonstrate the significant advantages of facile synthetic procedure, low price, a long storage period, and high environmental stability. A variety of nanomaterials including nanocarbons,...
Article
We propose a novel method for highly sensitive SERS detection of hydrophobic analytes based on cetyltrimethylammonium bromide (CTAB)-triggered Ag aggregates. In particular, we demonstrated its use in a SERS-based assay...
Article
Intrinsic properties of nickel have enabled its wide applications as an effective catalyst. In this study, nickel nanowires (Ni NWs) as electron donors for oxidized cytochrome c (Cyt c) are investigated, which are NW diameter, temperature, and pH value-dependent. The reductive and magnetic properties facilitate the Ni NWs to rapidly and convenientl...
Article
Full-text available
We measured the electronic spectra of graphene nanostructures (flakes and platelets) extending into far-ultraviolet (FUV) region by attenuated total reflection far- and deep-ultraviolet (ATR-FUV-DUV) spectroscopy in the region of 2.76-8.55 eV (450-145 nm). The major absorption of graphene appears in the DUV region (4.7 eV), as already reported, how...
Article
Isothermal crystallization of poly(glycolic acid) (PGA) was carried out using terahertz (THz) and infrared (IR) spectroscopy and simultaneous small-angle X-ray scattering (SAXS)/wide-angle X-ray diffraction (WAXD) measurements. The intensity of the absorption peak at 192 cm−1 increased before the increase in intensity of the peak at 65 cm−1 during...
Article
Surface-enhanced Raman scattering (SERS) and surface-enhanced fluorescence (SEF) occur on and near a noble metal surface, respectively. To investigate molecular behavior on and near the surface of a noble metal, blinking SERS and SEF were simultaneously observed in different wavelength regions for a single Ag nanoaggregate. SERS of poly-L-lysine wa...
Article
HPLC-FTIR analysis using a novel apparatus with CuO powder as an interface is reported. This apparatus initially serves as a reservoir for the dilute eluted solution of HPLC, and then acts as an enrichment device by combining diffusion and evaporation processes. It can be used not only to effectively remove the mobile phase of the eluted solution,...
Article
Structural changes of graphene oxide (GO) in silver/graphene oxide (AGO) nanocomposites are investigated using tip-enhanced Raman scattering (TERS). Because of markedly high spatial resolution of the TERS technique, the measurements of molecular information at specific nano-scaled positions can be achieved by constructing line-profile TERS spectra...
Article
Proton dynamics in a tropolone crystal was studied by 2D quantization of nuclear motions using Born-Oppenheimer molecular dynamics. This study presents the characteristics of the conjugated system of O–H stretching vibrations in the tropolone crystal. The MD simulations elucidate the presence of a pseudo-cyclic dimer structure in the crystal phase....
Article
Full-text available
Spectra simulation based on quantum mechanical calculations is often an ultimate tool bringing decisive answers on spectroscopic problems but in the case of NIR spectroscopy such studies still remain very rare, particularly those on rather complicated molecules. In the present work we have employed fully anharmonic spectra simulation for saturated...
Article
Interfacial information, such as the binding type and charge transfer (CT) processes, is critical for the investigation of dye-sensitized solar cells (DSSCs). Herein, [email protected] core-shell nanoparticles (NPs) were employed for the fabrication of [email protected]/N3/n-TiO2 systems. With the help of the CT degree (ρCT), surface-enhanced Raman...
Article
We investigated the CT process between a 4-mercaptobenzoic acid (4-MBA) monolayer and TiO2 NPs under high pressure using surface-enhanced Raman scattering (SERS). Employing the CT enhancement mechanism of semiconductors, we...
Article
Mercuric ion (Hg²⁺) is a toxic metal ion in the environment, which will seriously damage the people's health. Therefore, the simple sensitive detection of Hg²⁺ is of great significance. In this work, Ag-CoFe2O4/reduced graphene oxide (rGO) nanocomposites were synthesized via a one-pot microwave-assisted reaction, which can directly oxidize 3, 3′ 5,...
Article
Full-text available
The biomaterial distribution and its molecular mechanism of embryonic development in Japanese medaka fish were visualized without staining using high‐speed near‐infrared imaging. It was a remarkable achievement to visualize the structures of eyes, lipid bilayer membranes, micelles, and water structural variations at the interface of different subst...
Article
In the present study, we successfully obtained non-staining blood flow images of a developing fish egg embryo using optical interference caused by the Doppler shift. The spectral distribution of light reflected by moving objects such as the heart and red cells was found to be different from that of the incident light because of the Doppler effect....
Article
Two endothelial cell lines were selected as models to investigate an effect of incubation with cytokine tumour necrosis factor type α (TNF-α) using FT-IR imaging spectroscopy. Both cell lines are often used in laboratories, and are typical lung vascular endothelial cells (HMLVEC) and derived from the fusion of umbilical vein endothelial cells with...
Article
A simple and ultrasensitive surface-enhanced Raman scattering (SERS) assay for heparin detection has been demonstrated based on an in situ hot spot assembly method using N,N′-bis[3,3′-(trimethylammonium)propylamine]-3,4,9,10-perylenediimide (bis-quaternized perylene dye, abbreviation was defined as BQPER). In the assay, the BQPER probe with two pos...
Article
The difference in Raman spectra for different excitation wavelengths (532 nm, 785 nm, and 1064 nm) was investigated to identify an appropriate wavelength for the quantitative analysis of carotenoids in tomatoes. For the 532 nm-excited Raman spectra, the intensity of the peak assigned to the carotenoid has no correlation with carotenoid concentratio...
Article
Full-text available
We investigated surface (<50 nm) of poly(3-hydroxybutyrate) (PHB) and its nanocomposite with graphene by attenuated total reflection far- and deep-ultraviolet (ATR-FUV-DUV; 145–300 nm; 8.55–4.13 eV) spectroscopy and quantum mechanical calculations. The major absorption of polymers occurs in FUV and is related to Rydberg transitions. ATR-FUV-DUV spe...
Article
The long range structure of poly(ε-caprolactone) (PCL) has been studied by terahertz (THz) spectroscopy, infrared (IR) spectroscopy and quantum chemical calculations (QCCs). Natural bond orbital (NBO) analysis and the calculation of the interatomic distances between C-H and O=C groups in PCL crystalline indicate that the PCL chain has three kinds o...
Article
Proton dynamics of hydrogen bonds (HBs) in the α and γ form of Nylon 6 were investigated by Born–Oppenheimer molecular dynamics (BOMD). Our results show differences in the dynamic effects of interchain HB interactions between the α form and the γ form of Nylon 6. Analysis of the time course of the geometrical parameters of HBs along the BOMD simula...
Article
Full-text available
Solvent–gelator interactions play a key role in mediating organogel formation and ultimately determine the physico-chemical properties of the organogels and xerogels. The ethanol organogels of 1,4-bis[(3,4,5-trihexyloxy phenyl)hydrazide]phenylene (TC6) were investigated in situ by FT-IR, Raman and fluorescence spectra, and XRD, and it was confirmed...
Article
We present a rapid switching system between a newly developed near-infrared (NIR) spectrometer and its imaging system to select the spot size of a diffuse reflectance (DR) probe. In a previous study, we developed a portable NIR imaging system, known as D-NIRs, which has significant advantages over other systems. Its high speed, high spectral resolu...
Chapter
This chapter provides a general overview of near-infrared (NIR) spectroscopy, a section of vibrational spectroscopy which holds numerous unique and valuable advantages, setting it apart from its infrared or Raman counterparts. While foundations of NIR spectroscopy have been founded decades ago, over the last 20. years it has benefitted from signifi...
Chapter
This chapter provides a brief background of two-dimensional correlation spectroscopy (2DCOS), its new and noteworthy developments and applications in vibrational and optical spectroscopy. 2DCOS is now accepted as a powerful and versatile technique for the in-depth analysis of various spectral data obtained under external perturbations in various sp...