Now showing items 1-4 of 4
Sulfur as a hydrogen bond donor in the gas phase: Rotational spectroscopic and computational study of 3-mercaptopropionic acid
(Journal of Molecular Spectroscopy, 2019-05-29)
Rotational spectra of 3-mercaptopropionic acid (3-mpa) were measured from 6 to 18 GHz using chirped pulse and cavity-based Fourier transform microwave (FTMW) spectroscopy. Theoretical calculations using the B3LYP-D3BJ and ...
Internal motions and sulfur hydrogen bonding in methyl 3-mercaptoproprionate
(The Journal of Physical Chemistry A, 2019-10-21)
The effect of sulfur hydrogen bonding on the conformational equilibrium of methyl 3 mercaptopropionate was investigated using microwave spectroscopy in a supersonic jet expansion. The two most stable conformers (I and II) ...
Rotational Spectra and Structures of Phenyl Isocyanate and Phenyl Isothiocyanate
(The Journal of Physical Chemistry A, 2019-02-28)
The pure rotational spectra of phenyl isocyanate (PhNCO) and phenyl isothiocyanate (PhNCS) were investigated using Fourier transform microwave (FTMW) spectroscopy in the range from 4 to 26 GHz. For each molecule, rotational ...
Dispersion-driven conformational preference in the gas phase: Microwave spectroscopic and theoretical study of allyl isocyanate
(Journal of Chemical Physics, 2019-11-19)
The conformations of allyl isocyanate (CH2=CHCH2N=C=O) were explored in the gas phase by combining theoretical calculations and Fourier transform microwave spectroscopy, including the chirped pulse and Balle-Flygare types. ...