Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives

Table 8

State energies, configurations, type of transition, and assignment of all transitions of 3-Acetyl-1-(4-chloro-phenyl)-1H-[1, 2, 4] triazolo [3, 4-b] quinazolin-5-one.

State	Configuration	Type	Assignment	∆E, eV
				Obs.	Calc.
I	59-60	π-π*	Delocalized band	3.32	3.29
	59–61	π-π*	Localized band
II	59-60	π-π*	Delocalized band	3.49	3.49
III	59–61	π-π*	Localized band	4.07	4.00
IV	59–62	π-π*	CT: N- aryl → Triazolo-pyrimidine	4.28	4.43
V	56–60	π-π*	CT: N- aryl → Triazolo-pyrimidine	4.96	5.10
VI	57–60	π-π*	CT: N- aryl → Triazolo-pyrimidine	5.44	5.54
	57–62	π-π*	CT: N- aryl → Triazolo-pyrimidine