The pure rotational spectrum of formic acid–fluoroacetic acid complex was measured in the range 6–18 GHz using a cavity-based pulsed jet Fourier transform microwave spectrometer. In all, 73 transitions were measured for four isotopologues of the complex where the fluoroacetic acid is in trans form. The conformational stabilities, structures and spectroscopic parameters were determined with ab initio calculations at MP2 levels of theory with 6-311++G(d,p) basis set. The deuterations of the carboxylic groups generate an increase of the distance between the two subunits of the complex. This phenomenon (Ubbelohde effect) has been quantified using the changes of the Paa planar moment of inertia upon OH?OD substitutions.
Evangelisti, L., Feng, G., Gou, Q., Caminati, W. (2014). The rotational spectrum of formic acid⋯fluoroacetic acid. JOURNAL OF MOLECULAR SPECTROSCOPY, 299, 1-5 [10.1016/j.jms.2014.03.014].
The rotational spectrum of formic acid⋯fluoroacetic acid
EVANGELISTI, LUCA;FENG, GANG;GOU, QIAN;CAMINATI, WALTHER
2014
Abstract
The pure rotational spectrum of formic acid–fluoroacetic acid complex was measured in the range 6–18 GHz using a cavity-based pulsed jet Fourier transform microwave spectrometer. In all, 73 transitions were measured for four isotopologues of the complex where the fluoroacetic acid is in trans form. The conformational stabilities, structures and spectroscopic parameters were determined with ab initio calculations at MP2 levels of theory with 6-311++G(d,p) basis set. The deuterations of the carboxylic groups generate an increase of the distance between the two subunits of the complex. This phenomenon (Ubbelohde effect) has been quantified using the changes of the Paa planar moment of inertia upon OH?OD substitutions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
