Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

2012 ◽  
Vol 18 (9) ◽  
pp. 4299-4307 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya
2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
Guillermo Salgado-Morán ◽  
Daniel Glossman-Mitnik

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptorf(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.


2008 ◽  
Vol 849 (1-3) ◽  
pp. 46-51 ◽  
Author(s):  
Christophe Morell ◽  
Alexandre Hocquet ◽  
André Grand ◽  
Brigitte Jamart-Grégoire

2013 ◽  
Vol 91 (9) ◽  
pp. 811-820
Author(s):  
Hafida Merouani ◽  
Christophe Morell ◽  
Nadia Ouddai ◽  
Henry Chermette

Intra-molecular Diels–Alder (IMDA) reactions of tethered trienes can furnish two distinct diastereoisomeric products, the cis (i.e., endo) stereoisomer and the trans (i.e., exo) stereoisomer. Experimental evidence shows a quite high cis stereo-selectivity for 10-link compounds (cis/trans = 70:30), while 11- and 12-links compounds exhibit no particular selectivity. DFT (B3LYP/6-31G*) computations provide useful insights into the origins of this amazing stereo-selectivity. The cyclization path towards trans stereo-isomer is always thermodynamically favored, whatever the size of the system. The high cis stereo-selectivity displayed by the 10-link system is kinetically controlled by a tug-of-war between ring strain and electronic effects in the transition structure. The dual descriptor of chemical reactivity, a conceptual DFT based descriptor designed to delineate electronic effects, has been used to unravel the stabilizing processes that take place at the TSs.


2010 ◽  
Vol 16 (12) ◽  
pp. 1825-1832 ◽  
Author(s):  
Jorge Ignacio Martínez ◽  
José Luis Moncada ◽  
José Miguel Larenas

2013 ◽  
Vol 32 (11) ◽  
pp. 3385-3390 ◽  
Author(s):  
Hezhi Sun ◽  
Yunfeng Chai ◽  
Lin Wang ◽  
Kezhi Jiang ◽  
Yuanjiang Pan

2018 ◽  
Vol 273 ◽  
pp. 611-621 ◽  
Author(s):  
Sungeun Hong ◽  
Jongbin Ryu ◽  
Woobin Im ◽  
Hyun S. Yang

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