scholarly journals A theoretical study of the Duff reaction: insights into its selectivity

2016 ◽  
Vol 14 (44) ◽  
pp. 10496-10501 ◽  
Author(s):  
Nicolás Grimblat ◽  
Ariel M. Sarotti ◽  
Teodoro S. Kaufman ◽  
Sebastian O. Simonetti
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Duff Reaction

The selectivity-determining step of the Duff ortho-formylation was studied using DFT calculations; a hydrogen bond establishes the position where the formylation will take place.

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Sign in / Sign up

Export Citation Format

Share Document