The free jet millimeter-wave absorption spectrum of 1,3- cyclohexanedione has been investigated in the 59.6−74.4 GHz frequency range, and the rotational spectra of two conformational species, the chairdiketo and boat-diketo, and probably one excited vibrational state belonging to the chair-diketo form have been assigned. Quantum chemical calculations, performed at the B3LYP/6-311++G** and MP2/ 6-311++G** levels, were used to characterize the potential energy surface minima. The potential energy surface related to the interconversion of the observed diketonic species was modeled at the DFT level.
Camilla Calabrese, Assimo Maris†, Luca Evangelisti , Laura B. Favero§, Sonia Melandri, Walther Caminati (2013). Keto–Enol Tautomerism and Conformational Landscape of 1,3-Cyclohexanedione from Its Free Jet Millimeter-Wave Absorption Spectrum. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 117(50), 13712-13718 [10.1021/jp4078097].
Keto–Enol Tautomerism and Conformational Landscape of 1,3-Cyclohexanedione from Its Free Jet Millimeter-Wave Absorption Spectrum
CALABRESE, CAMILLA;MARIS, ASSIMO;EVANGELISTI, LUCA;MELANDRI, SONIA;CAMINATI, WALTHER
2013
Abstract
The free jet millimeter-wave absorption spectrum of 1,3- cyclohexanedione has been investigated in the 59.6−74.4 GHz frequency range, and the rotational spectra of two conformational species, the chairdiketo and boat-diketo, and probably one excited vibrational state belonging to the chair-diketo form have been assigned. Quantum chemical calculations, performed at the B3LYP/6-311++G** and MP2/ 6-311++G** levels, were used to characterize the potential energy surface minima. The potential energy surface related to the interconversion of the observed diketonic species was modeled at the DFT level.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
