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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 ...
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) ...
Derivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistry
(Journal of Molecular Structure, 2020-08-18)
The ground state rotational spectrum of 2-fluoroaniline was investigated using Fourier transform microwave spectroscopy in the 6-19 GHz range. The spectrum reveals hyperfine structure due to the 14N quadrupole moment and ...
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 ...
Conformers of Allyl Isothiocyanate: A Combined Microwave Spectroscopy and Computational Study
(The Journal of Physical Chemistry A, 2020-04-21)
The pure rotational spectrum of allyl isothiocyanate (CH2=CHCH2-NCS) was collected from 4-26 GHz using Fourier transform microwave (FTMW) spectroscopy. Its analysis revealed the presence of two conformers that arise due ...
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 ...
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 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 ...
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 ...