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Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study
(Journal of Chemical Physics, 2021-04-23)
The conformational space of diallylamine (DAA) was investigated using rotational spectroscopy from 7–19 GHz aided by quantum chemical calculations. Extensive conformational searches using density functional theory B3LYP-D3(BJ) ...
Targeting the rich conformational landscape of N-allylmethylamine using rotational spectroscopy and quantum mechanical calculations
(ChemPhysChem, 2020-10-03)
The highly variable conformational landscape of N-allylmethylamine (AMA) was investigated using Fourier transform microwave spectroscopy aided by high-level theoretical calculations to understand the energy relationship ...
A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS
(Journal of Chemical Physics, 2018-09-12)
The rotational spectrum of the parent isotopic species of HCCNCS, along with those of three 13C singly substituted variants and one 34S minor isotopologue, has been observed with high resolution using Fourier transform ...
Rotational spectrum and quantum chemical calculations of methyl cyanoacetate: A compound of potential astrochemical interest
(Journal of Molecular Spectroscopy, 2021-03-17)
The rotational spectrum of methyl cyanoacetate (H3CO(CO)CH2CN) was investigated for the first time using Fourier transform microwave spectroscopy in the 6–19 GHz range. The observed spectral pattern is that of a single, ...
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. ...