Single-electron halogen bond: Ab initio study

2006 ◽  
Vol 107 (2) ◽  
pp. 501-506 ◽  
Author(s):  
Yan-Hua Wang ◽  
Jian-Wei Zou ◽  
Yun-Xiang Lu ◽  
Qing-Sen Yu ◽  
Hui-Ying Xu
Keyword(s):  
Ab Initio ◽  
Halogen Bond ◽  
Single Electron ◽  
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

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

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

Single-electron hydrogen bonds in the methyl radical complexes H3C⋯HF and H3C⋯HCCH: an ab initio study

2003 ◽  
Vol 375 (1-2) ◽  
pp. 91-95 ◽  
Author(s):  
Bing-Qiang Wang ◽  
Zhi-Ru Li ◽  
Di Wu ◽  
Xi-Yun Hao ◽  
Ru-Jiao Li ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Single Electron ◽  
Ab Initio Study ◽  
Methyl Radical

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.

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