scholarly journals s-Tetrazine in Aqueous Solution:  A Density Functional Study of Hydrogen Bonding and Electronic Excitations

2004 ◽  
Vol 108 (11) ◽  
pp. 2044-2052 ◽  
Author(s):  
Michael Odelius ◽  
Barbara Kirchner ◽  
Jürg Hutter
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Functional Study ◽  
Electronic Excitations ◽  
Density Functional Study

Density functional study of the hydrogen bonding: H2O·HO

1999 ◽  
Vol 303 (1-2) ◽  
pp. 96-100 ◽  
Author(s):  
Baoshan Wang ◽  
Hua Hou ◽  
Yueshu Gu
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

A density functional study of the dimerization mechanisms of molybdenum(vi) in aqueous solution

2004 ◽  
Vol 6 (9) ◽  
pp. 2083 ◽  
Author(s):  
Sabri Messaoudi ◽  
Eric Furet ◽  
R�gis Gautier ◽  
Eric Le Fur ◽  
Jean-Yves Pivan
Keyword(s):  
Aqueous Solution ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density functional study of the Hoffmann elimination of (N-Cl),N-methylethanolamine in gas phase and in aqueous solution

2006 ◽  
Vol 429 (4-6) ◽  
pp. 425-429 ◽  
Author(s):  
D.R. Ramos ◽  
R. Castillo ◽  
M. Canle L. ◽  
M.V. García ◽  
J. Andrés ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Mechanisms for dehydrogenation and hydrogenation of N-heterocycles using PNP-pincer-supported iron catalysts: a density functional study

2016 ◽  
Vol 45 (38) ◽  
pp. 14965-14978 ◽  
Author(s):  
Boodsarin Sawatlon ◽  
Panida Surawatanawong
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Ion Pair ◽  
Iron Catalysts ◽  
Functional Study ◽  
Density Functional Study ◽  
Agostic Interaction ◽  
Supported Iron

The bifunctionality of Fe-PNP plays a role in stabilizing the ion-pair complex in the dehydrogenation via a hydrogen bonding and a C–H agostic interaction.

Sign in / Sign up

Export Citation Format

Share Document