The Stereochemistry and Ultraviolet Spectra of Simple Nitrate Esters

V. M. Csizmadia, S. A. Houlden, G. J. Koves, J. M. Boggs, I. G. Csizmadia

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Abstract

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.

Original languageEnglish
Pages (from-to)2281-2287
Number of pages7
JournalJournal of Organic Chemistry
Volume38
Issue number13
DOIs
Publication statusPublished - Jun 1 1973

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ASJC Scopus subject areas

  • Organic Chemistry

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