Molecular structure and infrared spectra of 3, 4-dihydroxy-3-cyclobutene-1, 2-dione; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock …

H Rostkowska, MJ Nowak, L Lapinski, D Smith…

Index: Rostkowska, Hanna; Nowak, Maciej J.; Lapinski, Leszek; Smith, Dayle; Adamowicz, Ludwik Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1997 , vol. 53, # 7 p. 959 - 968

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Citation Number: 12

Abstract

The infrared spectra of 3, 4-dihydroxy-3-cyclobutene-1, 2-dione (squaric acid) isolated in low- temperature Ar and N2 matrices are reported. The comparison of the experimental spectra with those theoretically calculated at HF 6− 31++ G∗∗, MP2 6− 31G∗∗ and DFT (B3-LYP) 6− 31++ G∗∗ levels shows that the molecules of the compound isolated in low-temperature matrix adopt the structure with C2v symmetry. This structure is different from the one which ...