Eight simple representative nitrate esters (methyl nitrate, ethyl nitrate, n-propyl nitrate, isopropyl nitrate, n-butyl nitrate, tert-butyl nitrate, benzyl nitrate, and β-phenethyl nitrate) have been investigated by the extended Huokel molecular orbital (EHMO) method. The uv spectra of this set of compounds were recorded in heptane and resolved into a number of component bands as suggested by the EHMO calculations. The charge distributions of these molecules were calculated by an iterative charge consistency method.
ASJC Scopus subject areas
- Organic Chemistry