Article
Chemistry, Physical
Peter B. Karadakov, Muntadar A. . H. Al-Yassir
Summary: The aromaticity reversals between the ground and singlet states, as well as the triplet states, of naphthalene and anthracene are investigated in this study. The off-nucleus isotropic magnetic shielding distributions were calculated using CASSCF wave functions with GIAOs. The results show that the shielding distributions of aromatic and antiaromatic states in naphthalene resemble the combination of two benzene rings. In anthracene, the energy of the 1La state is lower than 1Lb, resulting in an aromatic S1 state and an antiaromatic S2 state. The lowest antiaromatic singlet state is found to be more antiaromatic than the respective T1 state in both molecules, indicating a difference in (anti)aromaticity between benzene, cyclobutadiene, cyclooctatetraene, and polycyclic aromatic hydrocarbons.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Geert Reitsma, Serguei Patchkovskii, Judith Dura, Lorenz Drescher, Jochen Mikosch, Marc J. J. Vrakking, Oleg Kornilov
Summary: Experimental data analysis and statistical multistate vibronic model suggest that the probability of naphthalene fragmentation and the lifetime of fragments are independent of XUV excitation wavelength, primarily affected by vibrational energy redistribution. It is possible that populations of the out-of-plane ring twist and the out-of-plane wave bending modes could be responsible for opening new IR absorption channels, leading to enhanced fragmentation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
A. Jalehdoost, B. von Issendorff
Summary: Vibrationally resolved photoelectron spectra of anthracene anions were studied in the energy range of 1.13-4.96 eV. The photoemission was mainly due to autodetaching electronically excited states of the anion, resulting in significant changes in vibrational excitation of the neutral molecule. Eight excited states were identified based on observed vibrational patterns, seven of which were known resonances from absorption spectroscopy. Different excited states showed distinct photon energy dependencies of vibrational excitations, suggesting diverse photoemission lifetimes. Surprisingly, some resonances exhibited bimodal distributions of emission lifetimes, possibly due to relaxation processes induced by specific vibrational modes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Gustavo A. Garcia, Jean-Christophe Loison, Fabian Holzmeier, Berenger Gans, Christian Alcaraz, Laurent Nahon, Xiangkun Wu, Xiaoguo Zhou, Andras Bodi, Patrick Hemberger
Summary: A combined experimental and theoretical study on the threshold photoelectron spectroscopy of the vinyl radical was conducted, revealing an adiabatic ionisation energy of 10.747 eV for the first triplet excited state. By integrating experimental and ATcT data, a singlet-triplet gap of 2.27 eV was determined. Calculated ionisation energies and Franck-Condon factors for the singlet excited state were also provided.
Article
Environmental Sciences
Prashant Bhardwaj, G. P. Biswas, Nibedita Mahata, Susanta Ghanta, Biswanath Bhunia
Summary: The goal of this study is to investigate the protein binding patterns of TCS and proteins from various cancer signaling pathways. Through molecular docking and molecular dynamics simulation, it was found that AIF and JNK proteins may play a key role in TCS-mediated reactions.
Article
Chemistry, Physical
Nishithendu Bikash Nandi, Atanu Purkayastha, Julia Klak, Rakesh Ganguly, Susanta Ghanta, Tarun Kumar Misra
Summary: Two monomeric copper(II) complexes based on 1,3-dimethyl-5-(4'/3'-pyridylazo)-6-aminouracil were synthesized and characterized, showing high redox stability and weak antiferromagnetic interaction. These complexes interact with Bovine Serum Albumin through specific binding sites, indicating their potential as multi-functional materials.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ziaur Rahman, Madan Rajbanshi, Manas Mahato, Susanta Ghanta, Sudhir Kumar Das
Summary: In this study, a novel acid-responsive probe Z1 is designed and synthesized, which can detect acids and bases in non-aqueous medium through colorimetric visual changes. Moreover, the acid dissociation constants of acids in non-aqueous medium are estimated using the overlapping indicator method, and molecular logic gates are constructed using the reversible colorimetric response.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemical Research Methods
Ziaur Rahman, Manas Mahato, Najmin Tohora, Tuhina Sultana, Susanta Ghanta, Sudhir Kumar Das
Summary: This article investigates the anion interactions and recognition abilities of a naphthalene derivative, NIMO, using UV-visible spectroscopy and colorimetry. NIMO selectively recognizes F- ions, with a visible color change from yellow to pink. The recognition of F- ions by NIMO is fully reversible in the presence of HSO4- ions. The limit of detection for F- ions by NIMO is as low as 0.033 ppm. A paper strips-based test kit and a smartphone-based method for real sample analysis are demonstrated for selective detection of F- ions.
JOURNAL OF FLUORESCENCE
(2023)
Article
Biochemistry & Molecular Biology
Susanta Ghanta
Summary: Theoretical analysis and calculations were conducted on novel compounds based on the FOX-7 structure, aiming to develop insensitive and high-energy density materials. The stability and covalent nature of the C-NO2 bond were estimated using AIM calculations, and electronic structure computations were performed using Gaussian-16 software. Various properties and characteristics of these compounds were investigated, including impact sensitivity, thermal stability, detonation characteristics, and optimized structure. The results suggest that these newly developed compounds exhibit comparable detonation characteristics to FOX-7, indicating their potential synthesis in a laboratory by experienced experimentalists.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Analytical
Manas Mahato, Sabbir Ahamed, Najmin Tohora, Tuhina Sultana, Susanta Ghanta, Sudhir Kumar Das
Summary: A coumarin151-derived dyad (DATC) has been developed for selective detection of sarin surrogate DCP in solution and gas phases. The presence of DCP causes a ratiometric spectral change and a colorimetric visualization from yellow to colorless. The disrupted ESIPT process and inhibited PET process contribute to the turn-on fluorescence and visual cyan color under UV light irradiation. The detection sensitivity of DATC can reach nanomolar levels, and a practical test kit and dip-stick experiment were demonstrated for real sample analysis.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Nishithendu Bikash Nandi, Susanta Ghanta, Julia Klak, Leslaw Sieron, Waldemar Maniukiewicz, Tarun Kumar Misra
Summary: Two novel copper(II) complexes, a mononuclear (1) and a 1D polynuclear (2), were synthesized using a new planar tridentate ligand and pseudohalide coligands. Both complexes have slightly distorted square-pyramidal geometries about the Cu(II) ion and exhibit weak antiferromagnetic and weak ferromagnetic interactions. Additionally, all compounds show excellent binding interactions with BSA.
Article
Chemistry, Physical
Tuhina Sultana, Manas Mahato, Najmin Tohora, Sabbir Ahamed, Prabal Pramanik, Susanta Ghanta, Sudhir Kumar Das
Summary: In this article, a fluorosenor (HBAI) derived from 4-aminophthalimide moiety has been designed and synthesized as a selective and sensitive sensor for detecting G-series nerve agent mimics. HBAI exhibits significant fluorescence response to DCP and DCNP, causing noticeable color changes under UV light. The detection limits for DCP and DCNP are 10-7 M and 10-6 M, respectively. A test kit employing Whatman-41 filter paper and a dip-stick method for vapor detection have been demonstrated for practical on-site detection of G-series nerve agents mimic.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Ziaur Rahman, Najmin Tohora, Manas Mahato, Tuhina Sultana, Prabal Pramanik, Susanta Ghanta, Ankita Das, Pallab Datta, Sudhir Kumar Das
Summary: A fluorosensor based on 4-aminophthalimide (HID) is synthesized and used for the selective recognition of aluminum ions and picric acid. The sensor exhibits a turn-on fluorescence response towards aluminum ions with high sensitivity (LOD = 0.56 μM) and rapid response time (2 min). This study is of significance for the analysis of biological and environmental samples.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Analytical
Sabbir Ahamed, Manas Mahato, Najmin Tohora, Tuhina Sultana, Rajkumar Sahoo, Susanta Ghanta, Sudhir Kumar Das
Summary: In this article, the authors developed a phthalimide-based chromo-fluorogenic sensor, DHAI, for the fast and precise identification of toxic G-series nerve agents in solution and vapor phases. The sensor exhibited ratiometric and turns on chromo-fluorogenic behavior towards the Sarin gas mimic diethylchlorophosphate (DCP). The detection mechanism of DCP by DHAI was investigated using time-resolved photoluminescence decay analysis and NMR titration.
Article
Biochemistry & Molecular Biology
Chandan Kumar Das, Mriganka Sekhar Manna, Manas Roy, Nishan Das, Nishithendu Bikash Nandi, Susanta Ghanta
Summary: This article presents a theoretical study on three insensitive high explosives based on the FOX-7 moiety. It addresses the optimization of stability, sensitivity, and detonation properties of the compounds, as well as the design of new compounds with higher detonation values compared to TNT.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Physical
Madan Rajbanshi, Manas Mahato, Jyoti Chourasia, Susanta Ghanta, Sudhir Kumar Das
Summary: A simple ratiometric, turn-on chromo-fluorogenic sensor, (E)-2-((2-hydroxybenzylidene) amino)-5-nitrophenol (HBAN), has been developed for the selective detection of Al3+ ions and picric acid (PA) through fluorescence enhancement and quenching respectively. The sensor exhibits a visual yellow color fluorescence under a portable 365 nm UV light irradiation upon binding with Al3+ ions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Analytical
Sabbir Ahamed, Tuhina Sultana, Manas Mahato, Najmin Tohora, Ziaur Rahman, Susanta Ghanta, Sudhir Kumar Das
Summary: This report introduces a colorimetric benzoxazole-scaffold molecule, BPDA, for the recognition of diethylchlorophosphate (DCP) in solution and gas phases. The color change of BPDA solution indicates the presence of DCP, and the addition of triethylamine reverses the color change. The developed BPDA-based colorimetric sensor shows excellent selectivity and a low detection limit of 44.5 nM for DCP.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Analytical
Tuhina Sultana, Najmin Tohora, Sabbir Ahamed, Manas Mahato, Susanta Ghanta, Sudhir Kumar Das
Summary: The extreme toxicity of organophosphates nerve agents poses a significant public health risk and national safety. Increasing interest in developing reliable and accurate methods for detection of these toxic chemicals is necessary. In this contribution, a cinnamalimine-based chromogenic probe with high selectivity and sensitivity towards the detection of sarin mimic diethylchlorophosphate has been introduced. The probe shows reversible color change upon treatment with the target compound, and a practical test kit using paper strips and smartphone-based readout technique has been demonstrated for on-spot detection and quantification.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Organic
Elangbam Pinky Devi, Kamal Kant, Dhananjaya Kaldhi, Susanta Ghanta, Ragini Sengupta, Nabil Al-Zaqri, Virender Singh, Chandi C. Malakar
Summary: An efficient solvent-less transamidation process using NH2OH·HCl as a reagent and amines as substrates has been described. The method achieves excellent yields of N-formylation and N-acylation reactions without the use of metals or hazardous reagents. DFT analysis and control experiments provide a clear understanding of the proposed mechanism.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
