Add time:09/28/2019 Source:infona.pl
The potential energy (PE) surface of the lowest excited singlet state relevant to the photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridinone (2HP/2PY) system is characterized by ab initio calculations. The geometry optimizations in the S 1 state performed at the CIS/6-31G(d,p) level confirm the experimental findings that the 2HP form is planar in this state whereas the 2PY form is significantly out-of-plane distorted. The lowest-energy first-order saddle-points which are relevant to the photophysics of the mobile hydrogen atom on the S 1 PE surface lead toward its dissociation from the molecule. There is no saddle-point for a direct proton transfer reaction on the S 1 PE surface leading from the 2HP form to the 2PY form. The results confirm the hypothesis that the photo-induced dissociation-association (PIDA) mechanism is probably responsible for the excited-state tautomerization observed in this system.
We also recommend Trading Suppliers and Manufacturers of 2-Hydroxypyridine (cas 142-08-5). Pls Click Website Link as below: cas 142-08-5 suppliers
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View