Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate

Abstract

High-resolution spectroscopy techniques play a pivotal role to validate and efficiently benchmark available methods from quantum chemistry. In this work, we analyzed the microwave spectrum of ethyl butyrate within the...

Effect of the linking bridge type on the self-assembly behaviour of 2′,3′-difluoroterphenyl derivatives

“…15 kJ mol À1 . However, for non-fluorinated compound with the ester bridge, 43 these interconversions need relatively low barriers of ca. 5 kJ mol À1 .…”

The Microwave Rotational Electric Resonance (RER) Spectrum of Benzothiazole

“…In the previous decades, not only more computational resources have become available during the information revolution, but also the accuracy of quantum chemical calculations has been significantly increased, and is still improving continuously with newer and more elaborate theoretical conceptualizations. Several benchmarking studies involving tight collaborations between microwave spectroscopic and theoretical groups have been successfully established, aiming to predict the experimental rotational constants with even higher accuracy [12][13][14][15][16][17]. On the one hand, this joint-venture allows experimentalists to efficiently assign the microwave spectra and to access detailed molecular geometries in the cases when minor isotopologue spectra are lacking.…”