Reference of 22536-61-4, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 22536-61-4, Name is 2-Chloro-5-methylpyrimidine, SMILES is CC1=CN=C(Cl)N=C1, belongs to pyrimidines compound. In a article, author is Zhao, Li, introduce new discover of the category.
Theoretical studies of the ultrafast deactivation mechanism of 8-oxo-guanine on the S-1 and S-2 electronic states in gas phase
The 8-oxo-deoxyguanosine is the most abundant specie of the DNA oxidative damage. Despite the deleterious effects such as gene mutation it may cause, the 8-oxodG was also reported to have beneficial effect such as repairing the nearby cyclobutane pyrimidine dimer (CPD) after photoexcitation. Due to its strong biological relevance, the photoinduced excited state dynamics behavior of 8-oxo-deoxyguanosine is of particular interest. In this work, a theoretical investigation by combination of complete active space self-consistent field (CASSCF) ab initio calculations and on-the-fly nonadiabatic dynamics simulations are implemented to provide intrinsic deactivation mechanism of its free base 8-oxoguanine after being excited to the S-1 and S-2 states. Two minimum energy conical intersections (MECIs) characterized by the C3-puckered motion with attractive chiral character are located, which contribute appreciably to the S-1 state deactivation process. When the system is being excited to the S-2 state directly, a S-2 -> S-1 -> S-0 two-step decay pattern is proposed. A nearly planar S-2/S-1 intersection plays a significant role in the S-2 -> S-1 decay process. The subsequent S-1 state relaxation process is also dominated by the C3-puckered deformation motion. One decay time is estimated to be 704 fs, which compareswellwith the experimental observation of 0.9 +/- 0.1 ps in solvents. Particular illustration is the fact that the MECIs configurations we located bear an exceptional resemblance with previous reported thymine, cytosine and guanine, suggesting that the current work could lend support for better understanding of the non-natural nucleobases and derivatives. (C) 2020 Elsevier B.V. All rights reserved.
Reference of 22536-61-4, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 22536-61-4.
Reference:
Pyrimidine | C4H4N2 – PubChem,
,Pyrimidine – Wikipedia