Dissociative electron transfer. Ab initio study of the carbon-halogen bond reductive cleavage in methyl and perfluoromethyl halides. Role of the solvent

1992 ◽  
Vol 114 (24) ◽  
pp. 9576-9583 ◽  
Author(s):  
Juan Bertran ◽  
Iluminada Gallardo ◽  
Miquel Moreno ◽  
Jean Michel Saveant
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Halogen Bond ◽  
Reductive Cleavage ◽  
Ab Initio Study ◽  
Dissociative Electron Transfer

Dissociative electron transfer. Homogeneous and heterogeneous reductive cleavage of the carbon-halogen bond in simple aliphatic halides

1986 ◽  
Vol 108 (4) ◽  
pp. 638-647 ◽  
Author(s):  
Claude P. Andrieux ◽  
Iluminada. Gallardo ◽  
Jean Michel. Savaent ◽  
Khac Binh. Su
Keyword(s):  
Electron Transfer ◽  
Halogen Bond ◽  
Reductive Cleavage ◽  
Dissociative Electron Transfer

Kinetics of dissociative electron transfer. Direct and mediated electrochemical reductive cleavage of the carbon-halogen bond

1986 ◽  
Vol 90 (16) ◽  
pp. 3815-3823 ◽  
Author(s):  
Claude P. Andrieux ◽  
Jean Michel Saveant ◽  
Khac Binh Su
Keyword(s):  
Electron Transfer ◽  
Halogen Bond ◽  
Reductive Cleavage ◽  
Dissociative Electron Transfer ◽  
Kinetics Of

scholarly journals Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Poulumi Dey ◽  
Biswanath Dutta
Keyword(s):  
Ab Initio ◽  
Decisive Role ◽  
Ab Initio Study ◽  
Interstitial Defects

Role of Relative Transition Energy Level in Regioselective Chlorinations on Bithiophenes: Ab Initio Study

2011 ◽  
Vol 84 (2) ◽  
pp. 172-180 ◽  
Author(s):  
Yong-Jin Yoon ◽  
In Sun Koo ◽  
Jong Keun Park
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
Transition Energy ◽  
Ab Initio Study ◽  
Relative Transition

The role of the Quinonine and Pyridine added to catechol to improve the efficiency of dye sensitized solar cell: An ab initio study

2012 ◽  
Vol 53 (1) ◽  
pp. 68-74 ◽  
Author(s):  
Mai Anh Tuan ◽  
Nguyen Ngoc Ha ◽  
Vu Quoc Trung ◽  
Luong T. Thu Thuy ◽  
Dang Xuan Thu
Keyword(s):  
Solar Cell ◽  
Ab Initio ◽  
Dye Sensitized Solar Cell ◽  
Ab Initio Study ◽  
Dye Sensitized

Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom

2015 ◽  
Vol 35 (12) ◽  
pp. 3249-3253 ◽  
Author(s):  
Ismail A.M. Ibrahim ◽  
Zoltán Lenčéš ◽  
Lubomir Benco ◽  
Pavol Šajgalík
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Band Gaps ◽  
Ab Initio Study

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study

2015 ◽  
Vol 93 (6) ◽  
pp. 626-631
Author(s):  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Bond ◽  
Comparative Study ◽  
Ab Initio ◽  
Halogen Bond ◽  
Cooperative Interaction ◽  
Ab Initio Study ◽  
Absolute Value ◽  
Lithium Bond ◽  
Cooperative Energy

A comparative ab initio study is performed to investigate the cooperativity between the N···H hydrogen bond and the N···Y interactions in XCN···HCN···YCN complexes, where X = H, F, and Y = H, Li, F, Cl, and Br. To understand the properties of the systems better, the corresponding dimers are also studied. It is found that the lithium bond has a larger influence on the hydrogen bond than vice versa. The shortening of the N···H distances in the trimers is dependent on the strength of the H···Y interactions and they become larger in the order lithium bond > hydrogen bond > halogen bond. The estimated values of cooperative energy Ecoop are all negative with much larger Ecoop in absolute value for the systems including lithium.

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