scholarly journals 2-Propionylthiophene: planar, or not planar, that is the question

2020 ◽  
Vol 22 (35) ◽  
pp. 19704-19712 ◽  
Author(s):  
Christina Dindić ◽  
Wolfgang Stahl ◽  
Ha Vinh Lam Nguyen
Keyword(s):  
Quantum Chemistry ◽  
Microwave Spectroscopy

Non-planarity of 2-propionylthiophene proven by the microwave spectroscopy – quantum chemistry duet.

scholarly journals Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Ha Vinh Lam Nguyen ◽  
Isabelle Kleiner
Keyword(s):  
Fourier Transform ◽  
Quantum Chemistry ◽  
Large Amplitude ◽  
Environmental Chemistry ◽  
Broad Band ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Spectral Modeling ◽  
Rotational Spectra ◽  
Large Amplitude Motions

AbstractA large variety of molecules contain large amplitude motions (LAMs), inter alia internal rotation and inversion tunneling, resulting in tunneling splittings in their rotational spectrum. We will present the modern strategy to study LAMs using a combination of molecular jet Fourier transform microwave spectroscopy, spectral modeling, and quantum chemical calculations to characterize such systems by the analysis of their rotational spectra. This interplay is particularly successful in decoding complex spectra revealing LAMs and providing reference data for fundamental physics, astrochemistry, atmospheric/environmental chemistry and analytics, or fundamental researches in physical chemistry. Addressing experimental key aspects, a brief presentation on the two most popular types of state-of-the-art Fourier transform microwave spectrometer technology, i.e., pulsed supersonic jet expansion–based spectrometers employing narrow-band pulse or broad-band chirp excitation, will be given first. Secondly, the use of quantum chemistry as a supporting tool for rotational spectroscopy will be discussed with emphasis on conformational analysis. Several computer codes for fitting rotational spectra exhibiting fine structure arising from LAMs are discussed with their advantages and drawbacks. Furthermore, a number of examples will provide an overview on the wealth of information that can be drawn from the rotational spectra, leading to new insights into the molecular structure and dynamics. The focus will be on the interpretation of potential barriers and how LAMs can act as sensors within molecules to help us understand the molecular behavior in the laboratory and nature.

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

scholarly journals Acetyl Methyl Torsion inN-Ethylacetamide: A Challenge for Microwave Spectroscopy and Quantum Chemistry

ChemPhysChem ◽  
2015 ◽  
Vol 16 (9) ◽  
pp. 1906-1911 ◽  
Author(s):  
Raphaela Kannengießer ◽  
Marcel J. Lach ◽  
Wolfgang Stahl ◽  
Ha Vinh Lam Nguyen
Keyword(s):  
Quantum Chemistry ◽  
Microwave Spectroscopy ◽  
Methyl Torsion

scholarly journals Two Conformers of N,N-Diethylpropionamide As Observed by Microwave Spectroscopy and Quantum Chemistry

2016 ◽  
Vol 120 (30) ◽  
pp. 5979-5984 ◽  
Author(s):  
Raphaela Kannengießer ◽  
Wolfgang Stahl ◽  
Ha Vinh Lam Nguyen
Keyword(s):  
Quantum Chemistry ◽  
Microwave Spectroscopy

Regarding the torsional flexibility of the dihydrolipoic acid's pharmacophore: 1,3-propanedithiol

2017 ◽  
Vol 19 (1) ◽  
pp. 496-502 ◽  
Author(s):  
Annalisa Vigorito ◽  
Camilla Calabrese ◽  
Ettore Paltanin ◽  
Sonia Melandri ◽  
Assimo Maris
Keyword(s):  
Quantum Chemistry ◽  
Microwave Spectroscopy ◽  
Great Flexibility ◽  
Quantum Chemistry Calculations

The great flexibility of 1,3-propanedithiol is probed using freejet absorption microwave spectroscopy and quantum chemistry calculations.

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