J Chem Phys
Department of Chemistry, Institute of Science, Banaras Hindu University, Varanasi 221005, India.
Published: November 2022
The photodissociation dynamics of 1-pyrazoline has been studied from its first excited electronic state (S) using the Direct Dynamics Trajectory Surface-Hopping method in conjunction with Tully's fewest switches algorithm at the CASSCF(8,8)/6-31G* level of theory. After excitation of the molecule into the Franck-Condon region of the first excited state, S, the molecule hops to the ground (S) state quickly. The dissociation of one of the C-N bonds initially starts in the first excited state. Then, the molecule comes to the ground state (S) via S/S conical intersections, followed by complete dissociation in the ground state. Two different conical intersections are identified between the first excited singlet (S) and the ground (S) electronic states. One primary and three secondary dissociation channels are observed from our dynamics calculations of photodissociation of 1-pyrazoline that are in accord with the experimentally observed channels. After internal conversion to the ground electronic state (S), the molecule dissociates to N and trimethylene biradical as the primary dissociation products. The trimethylene biradical then rearranges, leading to three secondary dissociation channels, N + cyclopropane, N + CH + CH, and N + CHCHCH. The major products formed from the trimethylene biradical in the secondary process is cyclopropane contributing about 78% of the overall products formation along with ∼12% propene and the rest ∼10% methylene (CH) with ethene (CH).
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/5.0114698 | DOI Listing |
Biomol NMR Assign
January 2025
Department of Molecular Biology and Biophysics, University of Connecticut Health Center, Farmington, CT, 06030, USA.
The nutrient germinant receptors (GRs) in spores of Bacillus species consist of a cluster of three proteins- designated A, B, and C subunits- that play a critical role in initiating the germination of dormant spores in response to specific nutrient molecules. The Bacillus cereus GerI GR is essential for inosine-induced germination; however, the roles of the individual subunits and the mechanism by which germinant binding activates GR function remain unclear. In this study, we report the backbone chemical shift assignments of the N-terminal domain (NTD) of the A subunit of GerI (GerIA).
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Laboratoire ICB, UMR-6303 CNRS/uB, Université de Bourgogne, 9 avenue Alain Savary, 21078 Cedex Dijon, France.
We report full quantum-computed average microcanonical, initial state-specific, and canonical cumulative time-delays associated with the O + O scattering, presented as a function of total energy (in relation to an idealized molecular beam experiment) or temperature (for the properties of the gas phase in bulk conditions). We show that these quantities are well-defined and computable, with a temperature-dependent (canonical) time-delay presenting a smooth, monotonic decreasing behavior with temperature, despite an energy-dependent (microcanonical) time-delay of apparent chaotic character. We discuss differences in behavior when considering isotopic variations, O + OO and O + OO, with respect to the reference process O + OO and reveal a greater magnitude of the cumulative time-delay when genuinely reactive events can take place, in the presence of O.
View Article and Find Full Text PDFInorg Chem
January 2025
College of Chemistry and Materials Science, College of Environmental and Resource Sciences, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Fujian Normal University, Fuzhou 350007, China.
The glassy state of inorganic-organic hybrid metal halides combines their excellent optoelectronic properties with the outstanding processability of glass, showcasing unique application potential in solar devices, display technologies, and plastic electronics. Herein, by tailoring the organic cation from -phenylpiperazine to dimethylamine gradually, four types of zero-dimensional antimony halides are obtained with various optical and thermal properties. The guest water molecules in crystal (-phenylpiperazine)SbCl·Cl·5HO lead to the largest distortion of the Sb-halogen unit, resulting in the red emission different from the yellow emission of other compounds.
View Article and Find Full Text PDFACS Infect Dis
January 2025
Department of Microbiology and Cell Biology, Indian Institute of Science, C.V. Raman Avenue, Bangalore 560012, India.
Tuberculosis (TB) continues to be a major cause of death worldwide despite having an effective combinatorial therapeutic regimen and vaccine. Being one of the most successful human pathogens, retains the ability to adapt to diverse intracellular and extracellular environments encountered by it during infection, persistence, and transmission. Designing and developing new therapeutic strategies to counter the emergence of multidrug-resistant and extensively drug-resistant TB remains a major task.
View Article and Find Full Text PDFFEBS Lett
January 2025
Roche Pharma Research and Early Development (pRED), Large Molecule Research, Roche Innovation Center Munich, Penzberg, Germany.
The diphthamide modification of eukaryotic translation elongation factor (eEF2) is important for accurate protein synthesis. While the enzymes for diphthamide synthesis are known, coordination of eEF2 synthesis with the diphthamide modification to maintain only modified eEF2 is unknown. Physical and genetic interactions extracted from BioGRID show a connection between diphthamide synthesis enzymes and chaperones in yeast.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!
© LitMetric 2025. All rights reserved.