Article
Chemistry, Physical
Khanittha Kerdpol, Rathawat Daengngern, Nawee Kungwan
Summary: Detailed pictures of excited-state proton transfer reactions in 8-hydroxyquinoline and its water clusters were systematically investigated using DFT and TD-DFT methods. The study revealed that intraHB and interHB interactions between 8HQ and water clusters become stronger in the first excited state, and ESIntraPT and ESInterPT reactions can occur in femtoseconds. The simulations also showed that the number of water molecules affects the tautomer species and initiates multiple proton transfer reactions. These results provide insights into the phototautomerization process and photodynamics that cannot be observed experimentally.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Kosuke Nakashima, Anton Petek, Yutaro Hori, Anton Georgiev, Shin-ichi Hirashima, Yasuyuki Matsushima, Dancho Yordanov, Tsuyoshi Miura, Liudmil Antonov
Summary: This study demonstrates the reimagined concept of long-range tautomeric proton transfer using crane subunits by designing and synthesizing two new acylhydrazones. The acylhydrazone subunits attached to the 7-OHQ act as crane arms for delivering protons to the quinoline nitrogen, providing different proton transport pathways with steric strain from the -CH3 group. Both compounds exhibit long thermal stability in the switched state, enabling tunable bidirectional proton cargo transport using different wavelengths of irradiation.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Physics, Multidisciplinary
Zhengran Wang, Qiao Zhou, Bifa Cao, Bo Li, Lixia Zhu, Xinglei Zhang, Hang Yin, Ying Shi
Summary: In this study, the ESDPT process in the ligand was investigated using theoretical methods. It was found that the asymmetric structure influences proton transfer, resulting in different transfer abilities for the two hydrogen protons. The potential energy surface analysis revealed that HYDRAVH(2) can undergo ESDPT in the S-1 state through a stepwise proton transfer mechanism.
Article
Spectroscopy
Ye Wang, Dongdong Wang, Song Zhang
Summary: The proton transfer dynamics of Schiff bases are investigated in this study, focused on the excited state intramolecular proton transfer (ESIPT) process of photochromic salicylaldehyde azine (SAA) in solutions. The ESIPT process is found to occur within <200 fs, followed by vibrational relaxation and isomerization processes. These processes are notably influenced by the polarity of the solvents.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Chemistry, Physical
Rusrina Salaeh, Rathawat Daengngern
Summary: The ultrafast proton transfer process in the excited state of 7-(2 '-pyridyl)indole has been investigated using dynamics simulations. The simulations reveal the occurrence of intramolecular and intermolecular proton transfers in different solvent environments. The intermolecular proton transfer process is found to be faster than the intramolecular process, which may be attributed to the competition between intramolecular and intermolecular hydrogen bonding. Additionally, the initiation of conical intersection is observed after the proton transfer process.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Biochemistry & Molecular Biology
Hem C. Joshi, Liudmil Antonov
Summary: Excited-state intramolecular proton transfer (ESIPT) has become an attractive research field with various aspects such as excitation wavelength dependence, anti-Kasha ESIPT, fast and slow ESIPT, reversibility and irreversibility, hydrogen bonding, and geometrical factors. Studies also involve excited-state double proton transfer (ESDPT) mechanisms including concerted and stepwise processes.
Article
Biochemistry & Molecular Biology
Xiumin Liu, Yi Wang, Yuxi Wang, Yaping Tao, Xu Fei, Jing Tian, Yingmin Hou
Summary: Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were used to study the solvatochromic effect and excited-state intramolecular double proton transfer (ESIDPT) of 1,3-Bis(2-pyridylimino)-4,7-dihydroxyisoindole (BPI-OH) in different solvents. It was found that the strength of excited hydrogen bond increases with decreasing solvent polarity, and ESIPT is more likely to occur in solvents with lower polarity. Additionally, MeOH as an explicit solvent was found to promote the ESIPT process more effectively compared to other implicit solvents.
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2021)
Article
Optics
Chang-Cun Yan, Zong -Lu Che, Wan-Ying Yang, Xue-Dong Wang, Liang-Sheng Liao
Summary: A new molecular design strategy was proposed to develop near-infrared (NIR) organic gain materials by merging two excited-state intramolecular proton transfer-active molecules. Three new materials were successfully synthesized and showed low threshold laser emissions in PS microspheres. These NIR organic lasers also demonstrated high laser stability, which is significant for practical applications.
OPTO-ELECTRONIC ADVANCES
(2023)
Article
Chemistry, Applied
Catia I. C. Esteves, Luis F. B. Fontes, A. Filipa N. Borges, Joao Rocha, Artur M. S. Silva, Samuel Guieu
Summary: It is discovered that 2'-aminochalcones with a strong push-pull character exhibit dual emission due to the Excited State Intramolecular Proton Transfer (ESIPT) between ketoenamine and enol-imine tautomers. The strength of hydrogen bonds is correlated with the tautomerization energy gap, depending on the electron donating or electron withdrawing group on the amine.
Article
Chemistry, Applied
Jie Ma, Jinlong Li, Rui Yang, Weijian Xue, Qingxia Wang, Shenmiao Li
Summary: The study revealed that N-1 to N-5 exhibit significantly red-shifted UV-vis absorption and emission properties, with N-1 demonstrating dual emission, confirming their ESIPT characteristics. All compounds generated triplet excited states, with N-3 and N-4 showing longer triplet excited state lifetimes and higher photooxidative abilities than the other compounds.
Article
Chemistry, Physical
Chattarika Sukpattanacharoen, Nawee Kungwan
Summary: The theoretical investigation on the effect of polar solvents on 2-aryl-3-hydroxyquinolone (3HQ) revealed different emission peaks related to different conformations, with intramolecular PT processes possible for Intra-HB conformers and intermolecular double PT processes possible for Inter-HB conformers. The mechanisms of excited-state intermolecular double PT processes for 3HQ(CH3OH)-inter and 3HQ(H2O)-inter conformers were judged to be stepwise based on the time lag between the first and second proton transfers.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Nanoscience & Nanotechnology
Shao-Zhe Yi, Bao-Ning Li, Peng-Yan Fu, Mei Pan, Cheng-Yong Su
Summary: A new method for synthesizing pure organic photoluminescent molecules with dual excited-state intramolecular proton transfer (ESIPT) sites was developed. These molecules can emit full-color light from blue, green, and yellow to red, and even white light, depending on the solvents used. The study verified the dual-ESIPT mechanism through experiments on copper ions' selective photoluminescent response and solid-state photoluminescent changes upon the stimulus of organic vapor. Theoretical analysis further supported the experimental results and provided insights for the design and application of advanced dual-ESIPT optical materials.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Spectroscopy
Chaozheng Li, Bo Hu, Yonghua Cao, Yongfeng Li
Summary: A new type of proton transfer process, labeled as 'proton transfer triggered proton transfer', was reported in bis-HPTA, with investigation on its excited-state double proton transfer mechanism and multiple fluorescent characteristics. The study revealed complex pathways and processes involved in the proton transfer reactions in bis-HPTA, leading to different fluorescent peaks corresponding to different tautomers.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Xue-fang Yu, Ting-he Fu, Bo Xiao, Hong-yuan Yu, Qingzhong Li
Summary: The study reveals that the deformation of double bonds in A and 5FU can affect the excited-state decay paths of the A-5FU dimer, competing with proton transfer paths and influencing the photostability of DNA base pairs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Optics
Guijie Zhao, Wei Shi, Xin Xin, Fengcai Ma, Yongqing Li
Summary: This study reveals for the first time the proton transfer pathways and changes in the photophysical properties of P-TNS with three intramolecular hydrogen bonds. The reaction mechanism and driving force for the proton transfer process are explained through analysis of potential energy surface, frontier molecular orbitals, and hydrogen bond parameters, among others.
JOURNAL OF LUMINESCENCE
(2024)
Article
Chemistry, Analytical
Jin Hui Joo, Miae Won, Sun Young Park, Kyungeun Park, Dong-Sik Shin, Jong Seung Kim, Min Hee Lee
SENSORS AND ACTUATORS B-CHEMICAL
(2020)
Article
Chemistry, Analytical
Su Jung Kim, Sun Young Park, Shin A. Yoon, Changshin Kim, Chulhun Kang, Min Hee Lee
Summary: Intracellular viscosity and nitric oxide levels may be related to various pathological conditions, and simultaneous monitoring of them is valuable for studying cellular pathological conditions. A fluorescent chemical probe was successfully synthesized for monitoring alterations in intracellular viscosity and nitric oxide levels in living cells.
ANALYTICAL CHEMISTRY
(2021)
Review
Chemistry, Inorganic & Nuclear
Sun Young Park, Shin A. Yoon, Yujin Cha, Min Hee Lee
Summary: Maintaining redox homeostasis is crucial for cellular function, and the development of small molecule-based fluorescent probes has provided a new technology for detecting antioxidants. These probes can emit fluorescence signals both in vitro and in vivo, allowing for in-depth study of redox reactions and related pathological properties.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Mayukh Bhadra, Wesley J. Transue, Hyeongtaek Lim, Ryan E. Cowley, Jung Yoon C. Lee, Maxime A. Siegler, Patrick Josephs, Gerald Henkel, Markus Lerch, Siegfried Schindler, Adam Neuba, Keith O. Hodgson, Britt Hedman, Edward Solomon, Kenneth D. Karlin
Summary: This study focused on the central role of cupric superoxide intermediates in hormone and neurotransmitter biosynthesis, investigating the impact on enzyme characteristics. A model of cupric superoxide and its reactivity were described, shedding light on the O-2-binding behavior and redox activity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Multidisciplinary Sciences
Marco E. Reinhard, Michael W. Mara, Thomas Kroll, Hyeongtaek Lim, Ryan G. Hadt, Roberto Alonso-Mori, Matthieu Chollet, James M. Glownia, Silke Nelson, Dimosthenis Sokaras, Kristjan Kunnus, Tim Brandt van Driel, Robert W. Hartsock, Kasper S. Kjaer, Clemens Weninger, Elisa Biasin, Leland B. Gee, Keith O. Hodgson, Britt Hedman, Uwe Bergmann, Edward I. Solomon, Kelly J. Gaffney
Summary: The study investigates the photodissociation mechanism of the Fe(II)-S bond in heme proteins using ultrafast X-ray solution scattering and X-ray emission spectroscopy. The formation of a triplet metal-centered excited state with anti-bonding Fe(II)-S interactions triggers bond dissociation before the formation of the metastable Fe high-spin quintet state. The dynamics of the heme axial ligand dissociation in heme proteins are not fully understood.
NATURE COMMUNICATIONS
(2021)
Review
Chemistry, Multidisciplinary
Shin A. Yoon, Sun Young Park, Yujin Cha, Lavanya Gopala, Min Hee Lee
Summary: This review outlines recent advances in the development of fluorescence-based dyes for detecting bacteria, including strategies such as specific interactions, bacterial and intracellular enzyme reactions, and theranostic probes. Validation of these fluorescent probes using various biological models is also demonstrated, highlighting the importance of effective in vitro and in vivo detection of bacteria and development of antimicrobial agents for future research.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Sun Young Park, Kyutae Kim, Dong-Hyung Cho, Eun-Young Jo, Chulhun Kang, Min Hee Lee
Summary: Autophagy is a process for the degradation and recycling of intracellular components and dysfunctional organelles. In this study, the researchers developed a fluorescent probe embedded with indole for the selective imaging of autophagosomes in live cells. The probe showed specific localization and co-localization with a known autophagosome marker, proving its capability. Furthermore, the probe was successfully applied to cellular autophagic models to validate its functionality.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Kathryn Ledbetter, Christopher B. Larsen, Hyeongtaek Lim, Marija R. Zoric, Sergey Koroidov, C. Das Pemmaraju, Kelly J. Gaffney, Amy A. Cordones
Summary: This study investigates the protonation process of Ni-centered pyridine-2-thiolate photocatalysts for hydrogen evolution, revealing the complete dissociation of the protonated ligands and replacement by solvent molecules. The study further explores the structure of the protonated catalysts and the impact of ligand dissociation on the photocatalysis mechanism.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Seol Hee Oh, Eun Hui Park, Hyun-Kyu Kim, Jason Kim, Hee-Sung Yoon, Yeong-Cheol Kim, Sun-Young Park, Sungeun Yang, Ho-Il Ji, Kyung Joong Yoon, Ji-Won Son, Jong-Ho Lee
Summary: Ceria-zirconia solid solution has been widely used as a catalyst or supporting material due to its superior oxygen storage/release capability and carbon coking resistance. Rare-earth-doped ceria-zirconia with improved ionic conductivity is considered a promising electrocatalyst for solid oxide fuel cells. However, the practical usefulness of Pr-doped CZO-based anode has not been confirmed yet.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Energy & Fuels
Seol Hee Oh, Hyun-Kyu Kim, Jason Kim, Yeong-Cheol Kim, Sun-Young Park, Sungeun Yang, Ho-Il Ji, Kyung Joong Yoon, Ji-Won Son, Jong-Ho Lee
Summary: Solid solution CeO2-ZrO2 has been widely used in three-way catalysts due to its high oxygen storage capacity. However, the stability of CeO2-ZrO2 has been a controversial issue. This study demonstrates theoretically and experimentally that a Ce0.75Zr0.25O2 solid solution will completely separate into CeO2 and ZrO2 phases due to its inherent thermodynamic instability. The enhanced cation diffusion in a reducing atmosphere is responsible for the inherent stability problem and increased phase separation kinetics of CZO materials.
JOURNAL OF PHYSICS-ENERGY
(2022)
Article
Chemistry, Analytical
Hana Cho, Sun Young Park, Dayoung Youn, Kyung Eun Park, Jin Hui Joo, Min Hee Lee, Dong-Sik Shin
Summary: The technology of single-cell microarrays enables the capture and detection of individual cell activity, and allows for the study of cell function and gene expression by controlling cell arrangement and using mitochondria-targetable probes in real-time.
Article
Chemistry, Multidisciplinary
Seon Yeong Ji, EunJin Bang, Hyun Hwangbo, Min Yeong Kim, Da Hye Kim, Young Tae Koo, Jin Soo Kim, Ki Won Lee, Sun Young Park, Chan-Young Kwon, Hyesook Lee, Gi-Young Kim, Yung Hyun Choi
Summary: This study investigated the effects of Litsea japonica fruit extract (LJFE) on immunity and hematopoietic function in immunosuppressed mice. The results showed that LJFE supplementation significantly improved spleen injury score, body weight, and the numbers of CD4(+) and CD8(+) T-cells. LJFE also induced proliferation of T- and B-lymphocytes and restored the levels of immune-related cytokines and immunoglobulins. This study suggests that LJFE could be used as a functional food ingredient to enhance immunity and hematological function in humans.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Multidisciplinary
Hyeongtaek Lim, Magdalene T. Brueggemeyer, Wesley J. Transue, Katlyn K. Meier, Stephen M. Jones, Thomas Kroll, Dimosthenis Sokaras, Bradley Kelemen, Britt Hedman, Keith O. Hodgson, Edward I. Solomon
Summary: This study investigates the electronic structure of the d(10) Cu(I) active site in LPMO using Kβ X-ray emission spectroscopy (XES). The lack of inversion symmetry in the His-brace site enables the required 3d/p mixing for intensity in the Kβ valence-to-core (VtC) XES spectrum of Cu(I)-LPMO. These Kβ XES data are correlated to density functional theory (DFT) calculations to define the bonding, particularly the frontier molecular orbital (FMO) of the Cu(I) site. These experimentally validated DFT calculations are used to evaluate the reaction coordinate for homolytic cleavage of the H2O2 O-O bond and understand the activation of the geometric and electronic structure of the Cu(I)-LPMO site for rapid reactivity with H2O2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Asmita Singha, Alina Sekretareva, Lizhi Tao, Hyeongtaek Lim, Yang Ha, Augustin Braun, Stephen M. Jones, Britt Hedman, Keith O. Hodgson, R. David Britt, Daniel J. Kosman, Edward I. Solomon
Summary: In multicopper oxidases (MCOs), the T1 Cu accepts electrons from the substrate and transfers them to the TNC, reducing O-2 to H2O. The literature fails to explain the wide range of T1 potentials in MCOs, ranging from 340 to 780 mV. This study focuses on the difference in potential of the T1 center in Fet3p and Trametes versicolor laccase (TvL) that have the same ligand set, and reveals that second-sphere H-bonding interactions and carboxylate residues significantly lower the T1 potential.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Sun Young Park, Shin A. Yoon, Min Hee Lee
Summary: The new fluorescent probe can detect NQO1 activity in living cells in real time and distinguish different levels of NQO1 activity in various pathological cells, showing high selectivity and rapid response.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
(2021)
