Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆

Abstract

The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values.