论文信息 - Molecular structure and rotational isomerism in glyoxylicacid from microwave spectroscopy and ab initio calculations

Molecular structure and rotational isomerism in glyoxylicacid from microwave spectroscopy and ab initio calculations

Abstract An improved substitution structure for glyoxylic acid in the hydrogen bonded trans -1 form is presented. By means of microwave double resonance spectroscopy, the trans -2 form, with a zig-zag chain of atoms HOCCH, was identified. Using trans -2 dipole moment components calculated by ab initio SCF theory, the energy of the trans -2 form is found to be 1.2 ± 0.5 kcal mole −1 higher than that of the trans -1 form. The ab initio energy difference (−1.0 kcal mole −1 ) has the wrong sign.

B. P. van Eijck | F. B. van Duineveldt

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