Investigation of interactions between radicals and molecules using the austin model 1 molecular–orbital method. Part 1.—Carbon-centered radicals

Abstract

The ways in which free radicals (chiefly methyl and phenyl) interact with molecules have been investigated using molecular–orbital methods. The Austin model 1(AM1) semiempirical method gives reasonable predictions. The strongest type of attractive interaction occurs when the orbital of the unpaired electron overlaps an electron–pair bond which attaches a hydrogen atom to the diamagnetic molecule. This is analogous to a classical hydrogen bond, except that it involves three (instead of four) electrons.