Browsing by Subject "ab initio calculations"
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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 ... -
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 Spectroscopic and Ab Initio Investigation of the Rotamer Geometries of 2-Fluoroanisole and 3-Fluoroanisole
(The Journal of Physical Chemistry A, 2020-03-02)The rotational spectra of 2-fluoroanisole (2-FA) and 3-fluoroanisole (3-FA) were investigated using Fourier transform microwave (FTMW) spectroscopy in the 4-26 GHz range. Assigned transitions correspond to the lowest energy ... -
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 ...