Ab initio study of the insertion reaction of magnesium into the carbon-halogen bond of fluoro- and chloromethane

1991 ◽  
Vol 113 (11) ◽  
pp. 4145-4150 ◽  
Author(s):  
Steven R. Davis
Keyword(s):  
Ab Initio ◽  
Halogen Bond ◽  
Insertion Reaction ◽  
Ab Initio Study

An ab initio study of the insertion reaction silylene (SiH2(1Aa)) + hydrogen .fwdarw. silane

1985 ◽  
Vol 107 (17) ◽  
pp. 4868-4874 ◽  
Author(s):  
Alexander Sax ◽  
Gottfried Olbrich
Keyword(s):  
Ab Initio ◽  
Insertion Reaction ◽  
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.

A new unconventional halogen bond CX···HM between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study

2009 ◽  
pp. n/a-n/a ◽  
Author(s):  
Qing-Zhong Li ◽  
Xu Dong ◽  
Bo Jing ◽  
Wen-Zuo Li ◽  
Jian-Bo Cheng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Bond ◽  
Ab Initio Study

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

Components of the interaction energy of the odd-electron halogen bond: an ab initio study

2020 ◽  
Vol 22 (27) ◽  
pp. 15389-15400
Author(s):  
Prasanta Bandyopadhyay ◽  
Md. Motin Seikh
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Halogen Bond ◽  
Conceptual Dft ◽  
Ab Initio Study ◽  
Fertile Ground ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The odd-electron halogen bond offers a fertile ground to explore the nature of non-covalent interactions. The regioselectivity, interaction energy and its components were analyzed by conceptual DFT parameters, NCI plot and LED-DLPNO-CCSD(T) analysis.

An unconventional halogen bond with carbene as an electron donor: An ab initio study

2009 ◽  
Vol 469 (1-3) ◽  
pp. 48-51 ◽  
Author(s):  
Qingzhong Li ◽  
Yilei Wang ◽  
Zhenbo Liu ◽  
Wenzuo Li ◽  
Jianbo Cheng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Donor ◽  
Halogen Bond ◽  
Ab Initio Study

Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study

2014 ◽  
Vol 87 (8) ◽  
pp. 882-889 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Halogen Bond ◽  
Ab Initio Study

An ab initio study on the insertion reaction of silylenoid H2SiLiF with H2

2000 ◽  
Vol 316 (1-2) ◽  
pp. 146-150 ◽  
Author(s):  
Shengyu Feng ◽  
Dacheng Feng ◽  
Jihai Li
Keyword(s):  
Ab Initio ◽  
Insertion Reaction ◽  
Ab Initio Study ◽  
Silylenoid H2silif
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