We report results of a theoretical study on photoinduced processes in 2-styrylpyridine. The geometries and the relative energies of the possible conformers were investigated using the second-order Møller-Plesset (MP2) and algebraic diagrammatic construction to second-order (ADC(2)) methods and the cc-pVTZ basis set. The complete active space self consistent field (CASSCF) method is used for locating the minimum-energy conical intersection (MECI) geometries between the S and S states. In addition to the twisted-pyramidalized MECI points along the and isomerization pathways, S/S cooperating-ring MECI and cyclized-ring MECI structures, lying on the cyclization pathways of -2-styrylpyridine, were also located. Except the twisted pyramidalized CI2 and cyclized Cyc-CI3, all the other MECI points are found to be accessible from either one or more Franck-Condon points. The possibilities for the - isomerization and cyclization processes are discussed along the image-dependent pair potential (IDPP) paths.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d4cp04082a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
The Impact of COVID-19 Vaccination and Infection on the Exacerbation of Myasthenia Gravis.
Vaccines (Basel)
October 2024
Department of Neurology, Xuanwu Hospital, Capital Medical University, Beijing 100053, China.
Article Synopsis
- The study explored the safety of COVID-19 vaccines for patients with Myasthenia Gravis (MG) and examined factors affecting MG exacerbation after COVID-19 infection.
- Among the 1013 adult MG patients surveyed, only a small percentage experienced exacerbation following vaccination, while a notable number faced exacerbation after COVID-19 infection, particularly those with generalized MG.
- The findings suggest that COVID-19 vaccines are generally safe for MG patients in stable condition, but those with generalized MG may be at higher risk for exacerbation following infection.
An study on the photoisomerization in 2-styrylpyridine.
Phys Chem Chem Phys
December 2024
Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati, India.
We report results of a theoretical study on photoinduced processes in 2-styrylpyridine. The geometries and the relative energies of the possible conformers were investigated using the second-order Møller-Plesset (MP2) and algebraic diagrammatic construction to second-order (ADC(2)) methods and the cc-pVTZ basis set. The complete active space self consistent field (CASSCF) method is used for locating the minimum-energy conical intersection (MECI) geometries between the S and S states.
View Article and Find Full Text PDFUnraveling the Mechanisms of the Formations and Transformations of Metal-Ligand Charge Transfer States in [Ru(tpy)]: Consequences of Jahn-Teller Conical Intersections and the Pseudo-Jahn-Teller Effect.
J Phys Chem A
November 2024
State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
This work investigates Jahn-Teller conical intersections (CoIns) and the pseudo-Jahn-Teller effect on the formations and transformations of the low-lying singlet metal-ligand charge transfer (MLCT) excited states during the ultrafast evolution process of photoexcited [Ru(tpy)] (tpy = 2,2':6',2″-terpyridine). Longuet-Higgins' geometric phase analyses indicate that the potential energy surface (PES) crossing between charge transfer states MLCT and MLCT is a CoIn, originating from the change in diabatic Hamiltonian matrix elements around the CoIn. Moreover, an ⊗( + ) Jahn-Teller distortion can occur around the Franck-Condon and minimal energy CoIn (MECI) configurations, causing the molecule to distort spontaneously from the high-symmetry configuration to symmetry configurations that are close to it.
View Article and Find Full Text PDFPhotoisomerization mechanism of iminoguanidinium receptors from spectroscopic methods and quantum chemical calculations.
Phys Chem Chem Phys
September 2024
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6119, USA.
The hydrazone functional group, when coupled with a pyridyl substituent, offers a unique class of widely tunable photoswitches, whose -to- photoisomerization equilibria can be controlled through intramolecular hydrogen bonding between the N-H hydrazone donor and the pyridyl acceptor. However, little is known about the photoisomerization mechanism in this class of compounds. To address this issue, we report a pyridine-appended iminoguanidinium photoswitch that is functionally related to acylhydrazones and provides insight into the photoisomerization processes between the and configurations.
View Article and Find Full Text PDFFinding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods.
J Phys Chem Lett
May 2023
Institute for Physical Chemistry, RWTH Aachen University, Melatener Str. 20, 52074 Aachen, Germany.
The automated exploration and identification of minimum energy conical intersections (MECIs) is a valuable computational strategy for the study of photochemical processes. Due to the immense computational effort involved in calculating non-adiabatic derivative coupling vectors, simplifications have been introduced focusing instead on minimum energy crossing points (MECPs), where promising attempts were made with semiempirical quantum mechanical methods. A simplified treatment for describing crossing points between almost arbitrary diabatic states based on a non-self-consistent extended tight-binding method, GFN0-xTB, is presented.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!