On the lineshape of ν as(NO 2) in nitrate esters: 3,3-bis(nitratomethyl)oxetane

Abstract

The anomalously large splitting and low intensity of ν as (NO 2) in solid 3,3-bis(nitratomethyl)oxetane, O(CH 2) 2C(CH 2ONO 2) 2, is attributed to the effects of vibrational coupling based on a variable temperature study of the internal modes. In acetone- d 6 solution conformational isomer equilibria involving the ONO 2 groups appear to exist that are manifested in ν as (NO 2). This compound indicates that both isomerization and vibrational coupling should be kept in mind when using ν as (NO 2) to obtain structural information on nitrate esters.