Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, the author is Etinski, Mihajlo and a compound is mentioned, 253-52-1, Phthalazine, introducing its new discovery. 253-52-1
A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: Insight into triplet formation
Quinazoline, quinoxaline and phthalazine are nitrogen containing heterocyclic aromatic molecules which belong to the class diazanaphthalenes. These isomers have low-lying npi? and naphthalene-like pipi? states that interact via spin-orbit coupling. In this contribution, we study their structure and electronic states by means of a coupled-cluster method. The computed properties are compared to those of cinnoline which were obtained in our previous study [Etinski et al., Phys. Chem. Chem. Phys., 2014, 16, 4740]. The excited state features of these isomers are dependent on the position of the nitrogen atoms. We find that quinazoline and quinoxaline exhibit similarities in the ordering and character of the excited states. In contrast, a marked difference in the electronic and geometric structures of the lowest excited triplet states of cinnoline and phthalazine is noticed, although both are orthodiazanaphthalenes. Our findings suggest that the S1 T1 channel is responsible for the rapid intersystem crossing in quinazoline and quinoxaline, whereas the S1 T2 pathway is active in phthalazine.
But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! Read on for other articles about 374554-89-9!, 253-52-1
Reference£º
Phthalazine – Wikipedia,
Phthalazine | C8H6N143 – PubChem