Influence of protonation upon excited states of diazanaphthalenes. Semi-empirical study of phthalazine and quinoxaline

✍ Scribed by Jacek Waluk

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 398 KB
• Volume: 63
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)80718-6

✦ Synopsis

CNDO/S CI calcuiations of smgtet energy levels and oscillator strengths of transitions were performed for phthnkine (F), quinoxalinc (Q) and their protonatcd forms. i-or f. FH* and I'HZe 2 the agreement with experiment is quite oood_ I-rrst proton *= nddition to the free bases (F and Q) practically does not influence the positions of certain low-lying ' (n.;i ) statcb. In fH$+ the Iowest '(o;ii*) State is calculated only 6000 cm-' abate St(~,rr*).