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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 ...
Microwave Spectroscopic Investigation and Structural Determination of the Ar–Difluoropyridine van der Waals
(The Journal of Physical Chemistry A, 2014-08-21)
The ground state rotational spectra of the van der Waals dimers of 2,3-, 2,4-, 2,5-, 2,6-, and 3,5-difluoropyridine with argon were investigated in the range of 4 to 26 GHz using both Fourier transform microwave (FTMW) and ...
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) ...
Synchrotron-based far infrared study of the rotation-vibration-inversion spectrum of silacyclobutane below 500 cm-1: The ν29 and ν30 bands
(Journal of Chemical Physics, 2013-12-26)
Fourier transform spectra of the four-membered heterocycle silacyclobutane (c-C3H8Si) were recorded in the far infrared region from 100-500 cm-1 with a maximum resolution of 0.000959 cm-1 using synchrotron radiation from ...
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 ...
Isothiocyanato-Containing Carbon Chains: The Laboratory Detection of HCCCCNCS and NCCCNCS via Rotational Spectroscopy
(The Journal of Physical Chemistry A, 2018-08-30)
Two new NCS-containing carbon chains of potential astronomical interest, HC4NCS and NC3NCS, were produced through dc electric discharge in a molecular beam and detected by Fourier transform microwave spectroscopy. Rotational ...
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 ...
Investigation of Structural Trends in Mono-, Di-, and Pentafluorobenzonitriles Using Fourier Transform Microwave Spectroscopy
(The Journal of Physical Chemistry A, 2015-09-25)
The ground state rotational spectra of a series of fluorinated benzonitriles (BN), namely: 2-fluorobenzonitrile (2FBN), 3-fluorobenzonitrile (3FBN), 2,3-difluorobenzonitrile (23DFBN), 2,4-difluorobenzonitrile (24DFBN) and ...
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 ...