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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 ...
Analysis of the Coriolis perturbed rovibrational spectrum of the CO asymmetric stretch and CC symmetric stretch of trimethylene oxide
(Journal of Molecular Spectroscopy, 2020-06-12)
Rotationally-resolved vibrational spectra of trimethylene oxide (c-C3H6O) were recorded using synchrotron radiation from the Canadian Light Source between 400 and 1200 cm−1 with a resolution of 0.000959 cm−1. The dense ...
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 ...
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 ...
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 ...
Analysis of the rotation-vibration-inversion infrared spectrum of the ν10 and ν14 bands of silacyclobutane
(Journal of Molecular Spectroscopy, 2014-11-20)
Fourier transform spectra of the four-membered heterocycle silacyclobutane (c-C3H8Si)(SCB) were recorded in the infrared region from 500 to 800cm−1 with a resolution of 0.000959cm−1 using synchrotron radiation from the ...
Structural elucidation of 2-fluorothiophenol from Fourier transform microwave spectra and ab initio calculations
(Journal of Molecular Structure, 2017-09-15)
Pure rotational transitions corresponding to the ground vibrational state of 2-fluorothiophenol (2FTPh) were recorded via Fourier transform microwave (FTMW) spectroscopy in the range of 4–26 GHz. The observed transitions ...
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 ...
Fourier Transform Microwave Spectroscopic and ab Initio Study of the Rotamers of 2-Fluorobenzaldehyde and 3-Fluorobenzaldehyde
(The Journal of Physical Chemistry A, 2018-02-06)
The rotational spectra of 2-fluorobenzaldehyde (2-FBD) and 3-fluorobenzaldehyde (3-FBD) were recorded using Fourier transform microwave (FTMW) spectroscopy from 4 to 26 GHz. Two planar rotamers were observed for each species ...
Analysis of high resolution FTIR spectra from synchrotron sources using evolutionary algorithms
(Journal of Molecular Spectroscopy, 2015-04-17)
Room temperature Fourier transform infrared spectra of the four-membered heterocycle trimethylene sulfide were collected with a resolution of 0.00096cm−1 using synchrotron radiation from the Canadian Light Source from 500 ...