A microwave spectroscopic and ab initio study of keto–enol tautomerism and isomerism in the cyclohexanone–water complex

2019 ◽  
Vol 21 (24) ◽  
pp. 12872-12880 ◽  
Author(s):  
Jiao Gao ◽  
Nathan A. Seifert ◽  
Wolfgang Jäger
Keyword(s):  
Ab Initio ◽  
Microwave Spectroscopy ◽  
Ab Initio Study ◽  
Water Complex ◽  
Experimental Structure

Experimental structure and keto–enol conversion barrier of cyclohexanone–water from microwave spectroscopy and ab initio calculations.

Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex

2017 ◽  
Vol 19 (6) ◽  
pp. 4440-4446 ◽  
Author(s):  
Elijah G. Schnitzler ◽  
Nathan A. Seifert ◽  
Supriya Ghosh ◽  
Javix Thomas ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Pyruvic Acid ◽  
Acid Water ◽  
Keto Acid ◽  
Ab Initio Study ◽  
Water Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions analysis of hydrogen bonding in the pyruvic acid water complex.

An ab initio study on the phosgene–water complex

2003 ◽  
Vol 631 (1-3) ◽  
pp. 21-28 ◽  
Author(s):  
N Tanaka ◽  
T Tamezane ◽  
H Nishikiori ◽  
T Fujii
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Water Complex

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.

Tunnelling and barrier-less motions in the 2-fluoroethanol–water complex: a rotational spectroscopic and ab initio study

2017 ◽  
Vol 19 (19) ◽  
pp. 12221-12228 ◽  
Author(s):  
Wenyuan Huang ◽  
Javix Thomas ◽  
Wolfgang Jäger ◽  
Yunjie Xu
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Rotational Spectrum ◽  
Ab Initio Study ◽  
Water Complex ◽  
Hydrogen Bonded

Rotational spectrum of 2-fluoroethanol–water reveals interesting water and methyl internal rotation tunneling and barrier-less motions in the hydrogen-bonded complex.

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