Use of semi-empirical models for calculation of B terms in MCD spectra. Aromatic hydrocarbons: prediction of substituent and heteroatom effects from PPP model

✍ Scribed by Josef Michl

• Publisher: Elsevier Science
• Year: 1976
• Tongue: English
• Weight: 546 KB
• Volume: 39
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(76)80102-9

✦ Synopsis

Sign patterns in magnetic circular dichroic (MCD) spectra of derivatives and hetero anaIogs of uncharged alternant hydrocarbons ("soft MCD chromophores") arc determined by the nature and location of the substituent or heteroaroms in a simply predictabie way, while those for deiivatives and hetero anafogs of charged altemant hydrocarbons and of non-alternant hydrocarbons ("hard hfCD chromophores") are characteristic of the parent chromophore. * This was fvst shown far A terms by Stephens et al. [ 171, and for B terms in ref. [2].