Accurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations

2014 ◽  
Vol 141 (19) ◽  
pp. 194303 ◽  
Author(s):  
Takuya S. Den ◽  
Hans-Martin Frey ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rotational Constant ◽  
Bond Lengths ◽  
Coherence Spectroscopy

Accurate Determination of the Structure of Cyclohexane by Femtosecond Rotational Coherence Spectroscopy and Ab Initio Calculations

2011 ◽  
Vol 115 (34) ◽  
pp. 9567-9578 ◽  
Author(s):  
Georges Brügger ◽  
Hans-Martin Frey ◽  
Patrick Steinegger ◽  
Franziska Balmer ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Accurate Determination ◽  
Coherence Spectroscopy

Pseudorotation in pyrrolidine: rotational coherence spectroscopy and ab initio calculations of a large amplitude intramolecular motion

2010 ◽  
Vol 12 (1) ◽  
pp. 72-81 ◽  
Author(s):  
Maksim Kunitski ◽  
Christoph Riehn ◽  
Victor V. Matylitsky ◽  
Pilarisetty Tarakeshwar ◽  
Bernhard Brutschy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Amplitude ◽  
Intramolecular Motion ◽  
Coherence Spectroscopy

Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations

2008 ◽  
Vol 112 (38) ◽  
pp. 9134-9143 ◽  
Author(s):  
Dominique S. Kummli ◽  
Simon Lobsiger ◽  
Hans-Martin Frey ◽  
Samuel Leutwyler ◽  
John F. Stanton
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Accurate Determination ◽  
Coherence Spectroscopy

Accurate ab initio calculations of O–H⋯O and O–H⋯−O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances

2015 ◽  
Vol 13 (33) ◽  
pp. 8852-8868 ◽  
Author(s):  
Michael G. Siskos ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Bond Lengths ◽  
Sensitive Measure ◽  
Proton Chemical Shifts

Ab initio calculations of O–H⋯O and O–H⋯−O 1H chemical shifts provide accurate electronic description of hydrogen bonding and sensitive measure of hydrogen bond lengths.

scholarly journals Tentative detection of HC5NH+ in TMC-1

2020 ◽  
Vol 643 ◽  
pp. L6 ◽  
Author(s):  
N. Marcelino ◽  
M. Agúndez ◽  
B. Tercero ◽  
C. Cabezas ◽  
C. Bermúdez ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radio Telescope ◽  
Dipole Moments ◽  
Rotational Constant ◽  
Chemical Model ◽  
Proton Affinities ◽  
Rotational Constants ◽  
Dense Cloud ◽  
Protonated Molecules

Using the Yebes 40m radio telescope, we report the detection of a series of seven lines harmonically related with a rotational constant B0 = 1295.81581 ± 0.00026MHz and a distortion constant D0 = 27.3 ± 0.5Hz towards the cold dense cloud TMC-1. Ab initio calculations indicate that the best possible candidates are the cations HC5NH+ and NC4NH+. From a comparison between calculated and observed rotational constants and other arguments based on proton affinities and dipole moments, we conclude that the best candidate for a carrier of the observed lines is the protonated cyanodiacetylene cation, HC5NH+. The HC5N/HC5NH+ ratio derived in TMC-1 is 240, which is very similar to the HC3N/HC3NH+ ratio. Results are discussed in the framework of a chemical model for protonated molecules in cold dense clouds.

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