A new type of halogen bond involving multivalent astatine: an ab initio study

2019 ◽  
Vol 21 (28) ◽  
pp. 15310-15318 ◽  
Author(s):  
Fengxiang Zhou ◽  
Yuan Liu ◽  
Zhaoxu Wang ◽  
Tian Lu ◽  
Qingyuan Yang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Lewis Acid ◽  
Halogen Bond ◽  
Acid Center ◽  
Theoretical Studies ◽  
Ab Initio Study ◽  
Halogen Bonds ◽  
Lewis Acid Center ◽  
New Type

Theoretical studies on the dimers formed by CO with the halides of multivalent astatine as a Lewis-acid center are carried out to examine the typical characteristics of supervalent halogen bonds.

Halogen bond with the multivalent halogen acting as the Lewis acid center

2014 ◽  
Vol 605-606 ◽  
pp. 131-136 ◽  
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Lewis Acid ◽  
Halogen Bond ◽  
Acid Center ◽  
Lewis Acid Center

Understanding propyl cyanide and its isomers formation: ab initio study of the spectroscopy and reaction mechanisms

2019 ◽  
Vol 21 (42) ◽  
pp. 23375-23384 ◽  
Author(s):  
Boutheïna Kerkeni ◽  
Victoria Gámez ◽  
Maria Luisa Senent ◽  
Nicole Feautrier
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Galactic Center ◽  
Theoretical Studies ◽  
Ab Initio Study ◽  
Star Forming ◽  
Branched Structures ◽  
Experimental And Theoretical Studies

Recent detection of propyl cyanide (C3H7CN) toward the Galactic Center star-forming source Sagittarius B2(N) with both linear and branched structures has stimulated many experimental and theoretical studies.

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

Ab Initio Study of the Thermal and Lewis Acid-Catalyzed Hetero Diels-Alder Reactions of 1,3-Butadiene and Isoprene with Sulfur Dioxide

1994 ◽  
Vol 59 (26) ◽  
pp. 8058-8064 ◽  
Author(s):  
D. Suarez ◽  
J. Gonzalez ◽  
T. L. Sordo ◽  
J. A. Sordo
Keyword(s):  
Sulfur Dioxide ◽  
Ab Initio ◽  
Lewis Acid ◽  
Diels Alder ◽  
Ab Initio Study ◽  
Acid Catalyzed

The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study

2011 ◽  
Vol 23 (2) ◽  
pp. 411-416 ◽  
Author(s):  
Qingzhong Li ◽  
Ran Li ◽  
Shichan Yi ◽  
Wenzuo Li ◽  
Jianbo Cheng
Keyword(s):  
Ab Initio ◽  
Electron Donor ◽  
Single Electron ◽  
Ab Initio Study ◽  
Halogen Bonds

Chemical nature of the lewis acid center of dehydroxylated aluminosilicate catalysts

1990 ◽  
Vol 26 (3) ◽  
pp. 360-360
Author(s):  
L. G. Gorb ◽  
N. N. Il'chenko ◽  
A. G. Grebenyuk ◽  
V. V. Goncharuk ◽  
G. M. Zhidomirov
Keyword(s):  
Lewis Acid ◽  
Chemical Nature ◽  
Acid Center ◽  
Lewis Acid Center
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