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

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

Cooperativity in Intramolecular Bifurcated Hydrogen Bonds:  An Ab Initio Study

2008 ◽  
Vol 112 (15) ◽  
pp. 3492-3498 ◽  
Author(s):  
Rubén D. Parra ◽  
Jessica Ohlssen
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Study

scholarly journals Crystallographic and ab initio study of pyridine CH–O interactions: linearity of the interactions and influence of pyridine classical hydrogen bonds

CrystEngComm ◽  
2013 ◽  
Vol 15 (48) ◽  
pp. 10481 ◽  
Author(s):  
Jovan Lj. Dragelj ◽  
Goran V. Janjić ◽  
Dušan Ž. Veljković ◽  
Snežana D. Zarić
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Study
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