Article
Chemistry, Physical
Hanamichi Miyabayashi, Kaori Fujii, Takumi Watanabe, Yoshihiro Matano, Takatsugu Endo, Yoshifumi Kimura
Summary: In this study, the excited-state intramolecular proton transfer (ESIPT) of CnHF with different alkyl chain lengths in ionic liquids was investigated using fluorescence and transient absorption spectroscopy. ESIPT was observed from the normal form to the tautomer form upon photoexcitation, with dual emissions detected. The tautomerization yields and ESIPT rates were found to be influenced by the alkyl chain lengths and excitation wavelengths, indicating a strong dependence on solvation states and transition processes in the molecules.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Sinjan Das, Shounak Mukherjee, Suman Chakrabarty, Nitin Chattopadhyay
Summary: The study shows that the differences in fluorescence anisotropy between 3HF and 7HF in water are mainly due to the volume difference of their solvated clusters, while 6HF exhibits very low fluorescence anisotropy. This research reveals the significant roles of the positioning of hydroxyl groups and their participation in extended π-conjugation within the molecule in determining the formation of solvated clusters.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Probal Nag, Neethu Anand, Sivaranjana Reddy Vennapusa
Summary: The study employs surface hopping method and ab initio molecular dynamics to explore intramolecular proton transfer in the excited states of 3-hydroxychromone, revealing potential pathways through accessible conical intersections. The findings suggest that the process could lead to multiple proton transfer pathways.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Blazej Gierczyk, S. Shaun Murphree, Michal F. Rode, Gotard Burdzinski
Summary: The introduction of a 5-hydroxy substituent can suppress the formation of unwanted transoid-trans isomers in photochromic compounds. In nonpolar solvent, competitive ESIPT pathway reduces the transoid-cis -> transoid-trans photoisomerization. Specific solute-solvent interactions favor the internal conversion as a photostabilizing channel.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Probal Nag, Anshuman Bera, Sivaranjana Reddy Vennapusa
Summary: Investigation is conducted into the photoinduced processes of 3-mercaptopyran-4-one using trajectory-based surface hopping simulations. Excitation into the higher singlet excited states leads to rapid internal conversion and excited-state intramolecular proton transfer. The molecule exhibits multiple relaxation pathways after tautomerization, including nonradiative decay and rapid intersystem crossing.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Caroline M. Loe, Chelsea Liekhus-Schmaltz, Niranjan Govind, Munira Khalil
Summary: This study investigates the excited-state intramolecular proton transfer (ESIPT) process in 10-hydroxybenzo[h]quinoline (HBQ) using computational methods such as linear-response time-dependent density functional theory (LR-TDDFT) and time-resolved X-ray absorption spectroscopy (XAS). The results reveal clear X-ray spectral signatures of coupled electronic and atomic motions during and following ESIPT at the oxygen and nitrogen K-edge, providing insight for future experiments at X-ray free electron lasers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ruofei Zheng, Meixin Cheng, Ruishu Ma, Derek Schipper, Kostyantyn Pichugin, German Sciaini
Summary: In this study, femtosecond broadband transient absorption spectroscopy was used to investigate the spectroscopic behavior of the ICT excited state of 3CzClIPN in both aromatic and non-aromatic solvents. The results showed that the absorption spectra of 3CzClIPN in aromatic solvents exhibited enhanced spectral broadening, which strongly correlated with the polarity of the solvent. This broadening is hypothesized to be caused by a wider configurational energy landscape experienced by the positively charged carbazole group in aromatic solvents.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Xin Xin, Yu Zhao, Wei Shi, Guijie Zhao, Yongqing Li
Summary: This paper explores the excited-state intramolecular proton transfer (ESIPT) and charge transfer (ICT) behaviors of methyl benzoate derivatives using density functional theory and time-dependent density functional theory methods. The study reveals the intrinsic relationship between ESIPT and ICT and confirms the enhancement of excited-state intramolecular hydrogen bonds (IHBs) through bond parameters, infrared spectra, and topological analyses. The research provides insights into the charge distribution changes upon photoexcitation and the impact of different substituents on ESIPT reactions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Taylor D. Krueger, Janak Solaris, Longteng Tang, Liangdong Zhu, Carter Webber, Ray C. Van Court, Seri C. Robinson, Oksana Ostroverkhova, Chong Fang
Summary: Proton transfer plays a crucial role in the functional properties of light-sensitive organic molecules, with the organic pigment Draconin Red exhibiting two tautomers that may dominate different crystal structures. Dynamic equilibrium from excited-state intramolecular proton transfer was observed on both fast and slow time scales. Incorporating electron donating and/or withdrawing groups may enhance the electronic and photonic performance of this naturally derived small molecule in both solution and solid states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Sangita Das, Partha Pratim Das, James W. Walton, Kakali Ghoshal, Lakshman Patra, Maitree Bhattacharyya
Summary: Detection of biological phosphate is important and a new ratiometric fluorescent probe BTP is developed for its detection. The probe undergoes a unique phosphate induced hydrolytic reaction, leading to a colorimetric change and fluorescence intensity enhancement in the presence of phosphate ion. The probe shows high sensitivity and specificity, making it suitable for monitoring phosphate ion in biological samples.
DALTON TRANSACTIONS
(2022)
Article
Optics
Guijie Zhao, Yunfan Yang, Chengyuan Zhang, Yuzhi Song, Yongqing Li
Summary: This study investigates the excited-state intramolecular proton transfer (ESIPT) reaction mechanism of a novel chromophore BTS using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The research shows that the intramolecular hydrogen bonding is enhanced under the excited state, providing driving force for the ESIPT process.
JOURNAL OF LUMINESCENCE
(2021)
Article
Chemistry, Multidisciplinary
Leonhard Winter, Radha G. Bhuin, Florian Maier, Hans-Peter Steinrueck
Summary: This study explores the interaction of molecules at the gas/ionic liquid surface and investigates the dynamics of this process through measuring the trapping probabilities of gases on IL surfaces. The results show that desorption energy increases with longer alkyl chain length and smaller anion size, while the adsorption energy is dependent on the properties of the adsorbing molecules.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Oiyao Appun Pegu, Rubi Moral, Gopal Das
Summary: The dipodal monourea anion receptors BPU-1 and BPU-2 can interact with various geometries of anions. BPU-1 selectively senses SO4 2-/HSO4 - in the aqueous medium, and both receptors undergo anion-induced intramolecular cyclization in the presence of F-/HO-.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Wei Zhang, Wenqi Xu, Guoxian Zhang, Jie Kong, Xinmiao Niu, Julian M. W. Chan, Weimin Liu, Andong Xia
Summary: In this study, the intramolecular charge delocalization/localization of a newly synthesized acceptor-donor-acceptor molecule was intensively investigated using femtosecond stimulated Raman scattering and femtosecond transient absorption spectroscopy. The nature of the relaxed S-1 state was found to be strongly influenced by solvent polarity, with symmetric delocalized intramolecular charge transfer characters occurring in apolar solvent and asymmetric localized ICT characters appearing in polar solvent due to solvation. The solvation dynamics extracted from fs-TA were consistent with the time constants obtained by FSRS, but FSRS clearly tracked the excited state intramolecular charge transfer delocalization/localization.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida
Summary: To investigate the dissolution of polyethylene glycol (PEG) in water, the thermodynamic properties of liquid mixtures of PEG and water were studied using polymer reference interaction site model (PRISM) theory. The results showed that the increased probability of the gauche conformation of the OCCO dihedral angles promotes the hydration of PEG through enhanced hydrogen bonding. Liquid-liquid phase separation was observed when all the dihedral angles of PEG were in the trans conformation, indicating the importance of the OCCO gauche conformation for the miscibility of PEG and water.
JOURNAL OF CHEMICAL PHYSICS
(2023)