Chalcogen bond and internal dynamics of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex

2019 ◽  
Vol 21 (28) ◽  
pp. 15656-15661 ◽  
Author(s):  
Yan Jin ◽  
Xiaolong Li ◽  
Qian Gou ◽  
Gang Feng ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
High Resolution ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Internal Dynamics ◽  
Chalcogen Bond ◽  
Water Complex

The rotational spectrum of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex has been investigated by high resolution rotational spectroscopy. Inversion of the water around its C2 axis is hindered by a barrier determined to be 87.4(2) cm−1.

Ab initio conformational analysis of 1,2,3,4-tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer

2018 ◽  
Vol 20 (21) ◽  
pp. 14664-14670 ◽  
Author(s):  
Kateřina Luková ◽  
Radim Nesvadba ◽  
Tereza Uhlíková ◽  
Daniel A. Obenchain ◽  
Dennis Wachsmuth ◽  
...  
Keyword(s):  
High Resolution ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Molecular Physics ◽  
Insight Into

The tight combination of rotational spectroscopy and quantum-chemical calculations provides an insight into the molecular physics of the lowest energy conformer of 1,2,3,4-tetrahydroquinoline.

Internal dynamics in the molecular complex of CF3CN and H2O

2015 ◽  
Vol 17 (26) ◽  
pp. 17266-17270 ◽  
Author(s):  
Wei Lin ◽  
Anan Wu ◽  
Xin Lu ◽  
Xiao Tang ◽  
Daniel A. Obenchain ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Molecular Complex ◽  
Microwave Spectroscopy ◽  
Internal Dynamics ◽  
Water Complex

The internal dynamics of the trifluoroacetonitrile–water complex characterized by high resolution microwave spectroscopy and ab initio calculations.

THE PURE ROTATIONAL SPECTRUM OF PbI FROM BROADBAND ROTATIONAL SPECTROSCOPY

2014 ◽  
Author(s):  
Daniel Zaleski ◽  
Corey Evans ◽  
Lisa-Maria Dickens ◽  
Nick Walker ◽  
Susanna Stephens ◽  
...  
Keyword(s):  
Rotational Spectroscopy ◽  
Rotational Spectrum

HIGH RESOLUTION ROTATIONAL SPECTROSCOPY OF CH3+-He

2018 ◽  
Author(s):  
Stephan Schlemmer ◽  
Oskar Asvany ◽  
Hiroshi Kohguchi ◽  
Koichi Yamada ◽  
Otto Dopfer ◽  
...  
Keyword(s):  
High Resolution ◽  
Rotational Spectroscopy

HIGH-RESOLUTION ROTATIONAL SPECTROSCOPY AND COHERENT CONTROL OF CaH+

2019 ◽  
Author(s):  
Chin-wen Chou ◽  
David Leibrandt ◽  
Dietrich Leibfried ◽  
Scott Diddams ◽  
Tara Fortier ◽  
...  
Keyword(s):  
High Resolution ◽  
Coherent Control ◽  
Rotational Spectroscopy

ROTATIONAL SPECTROSCOPY OF THE METHYL GLYCIDATE-WATER COMPLEX

2017 ◽  
Author(s):  
Yunjie Xu ◽  
Wolfgang Jäger ◽  
Zhibo Wang ◽  
Javix Thomas ◽  
Jason Gall
Keyword(s):  
Rotational Spectroscopy ◽  
Water Complex

High-Resolution Rotational Spectroscopy of CH3I Using a Novel Doppler-Free Technique

1996 ◽  
Vol 175 (1) ◽  
pp. 62-67 ◽  
Author(s):  
S. Carocci ◽  
A. Di Lieto ◽  
A. Menciassi ◽  
P. Minguzzi ◽  
M. Tonelli
Keyword(s):  
High Resolution ◽  
Rotational Spectroscopy

scholarly journals How wide is the window opened by high-resolution relaxometry on the internal dynamics of proteins in solution?

2021 ◽  
Vol 75 (2-3) ◽  
pp. 119-131
Author(s):  
Albert A. Smith ◽  
Nicolas Bolik-Coulon ◽  
Matthias Ernst ◽  
Beat H. Meier ◽  
Fabien Ferrage
Keyword(s):  
Nuclear Magnetic Resonance ◽  
High Resolution ◽  
High Field ◽  
Rotational Diffusion ◽  
Relaxation Data ◽  
Internal Dynamics ◽  
Nmr Relaxometry ◽  
Analysis Of Dynamics

AbstractThe dynamics of molecules in solution is usually quantified by the determination of timescale-specific amplitudes of motions. High-resolution nuclear magnetic resonance (NMR) relaxometry experiments—where the sample is transferred to low fields for longitudinal (T1) relaxation, and back to high field for detection with residue-specific resolution—seeks to increase the ability to distinguish the contributions from motion on timescales slower than a few nanoseconds. However, tumbling of a molecule in solution masks some of these motions. Therefore, we investigate to what extent relaxometry improves timescale resolution, using the “detector” analysis of dynamics. Here, we demonstrate improvements in the characterization of internal dynamics of methyl-bearing side chains by carbon-13 relaxometry in the small protein ubiquitin. We show that relaxometry data leads to better information about nanosecond motions as compared to high-field relaxation data only. Our calculations show that gains from relaxometry are greater with increasing correlation time of rotational diffusion.

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