Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments. Computed Properties of C8H6N2. Introducing a new discovery about 254-60-4, Name is 1,8-Diazanaphthalene
We have studied the structural and photophysical characteristics of a series of 1,8-naphthyridine-BF2 compounds in detail. The purpose of quantum-chemical calculations is to study the effect of electron-withdrawing (electron-donating) substituents and core-frame conjugation on the optical properties. The solvent effects are researched in toluene, CH2Cl2, THF, acetone, CH3CN and CH3OH solutions, respectively, by polarizable continuum model (PCM). The results show that the HOMO, LUMO, energy gaps, IP and EA of BF2 core compounds 1?3 containing 1,8-naphthyridine change regularly due to the different degrees of conjugation framework. However, the influence of the substituent changes on these molecules is not significant. The results also show that the maximum absorption wavelengths of the complexes exhibit blue shift as the polarity of the solvent increases from toluene to CH3OH. In addition, the absorption wavelengths of the studied molecules are red-shifted to some extent due to the increased conjugation in the central framework. All calculations reveal that the naphthyridine-BF2 compounds are expected to be a useful luminescent material for OLEDs.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions.Computed Properties of C8H6N2, you can also check out more blogs about254-60-4
Reference£º
1,274-Naphthyridine – Wikipedia,
1,8-Naphthyridine | C8H6N268 – PubChem