Abstract:
:The magnetic circular dichroism of benzene and indole derivatives was measured down to 190 nM. The following pairs of molecules have magnetic circular dichroisms of the opposite sign in the B(2u) absorption region: aniline and benzonitrile, indene and indoline, indole and 4-aminoindole, and 4-aminoindole and 5-aminoindole. The sign and magnitude of the magnetic circular dichroisms observed are in good agreement with those calculated by the semiempirical self-consistent field with configuration interaction Pariser-Parr-Pople method with incorporation of variable pi-electronegativity and sigma-polarization. The energy dominator in the magnetic rotational strength expression serves to limit the important contributions to a few terms only.
journal_name
Proc Natl Acad Sci U S Aauthors
Miles DW,Eyring Hdoi
10.1073/pnas.70.12.3754subject
Has Abstractpub_date
1973-12-01 00:00:00pages
3754-8issue
12eissn
0027-8424issn
1091-6490journal_volume
70pub_type
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