Now showing items 1-6 of 6
Hydrogen bonding networks and cooperativity in the aqueous solvation of trimethylene oxide and sulfide rings by microwave spectroscopy and computational chemistry
(Journal of Chemical Physics, 2021-07-16)
The intermolecular interactions responsible for the microsolvation of the highly flexible trimethylene oxide (TMO) and trimethylene sulfide (TMS) rings with one and two water (w) molecules were investigated using rotational ...
Analysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiophene
(The Journal of Physical Chemistry A, 2021-07-13)
The rotational spectrum of 2,5-dichlorothiophene (DCT) was measured for the first time using Fourier transform microwave spectroscopy from 5.5-19 GHz. Dense hyperfine splitting patterns due to the two quadrupolar chlorine ...
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) ...
Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene–Water Complex by Rotational Spectroscopy
(The Journal of Physical Chemistry A, 2021-04-21)
The rotational fingerprint of the thiophene–water complex was investigated for the first time using Fourier transform microwave spectroscopy (7–20 GHz) aided by quantum mechanical calculations. Transitions for a single ...
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, ...
Exploring the non-covalent interactions behind the formation of amine–water complexes: The case of the N-allylmethylamine monohydrate
(Physical Chemistry Chemical Physics, 2021-03-18)
The conformational landscape of the monohydrated complex of N-allylmethylamine (AMA–w) was investigated for the first time using rotational spectroscopy from 8–20 GHz and quantum chemistry calculations. From a total of ...