Theoretical study of cooperativity between hydrogen bond‒hydrogen bond, halogen bond‒halogen bond and hydrogen bond‒halogen bond in ternary FX…diazine…XF (X = H and Cl) complexes

2016 ◽  
Vol 114 (23) ◽  
pp. 3464-3474 ◽  
Author(s):  
Hamid Reza Masoodi ◽  
Sotoodeh Bagheri ◽  
Mahdiyeh Ranjbar
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Halogen Bond

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

scholarly journals (Z)-3-[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]isobenzofuran-1(3H)-one dichloromethane hemisolvate

2014 ◽  
Vol 70 (4) ◽  
pp. o418-o418
Author(s):  
Palak Agarwal ◽  
Pragati Mishra ◽  
Nikita Gupta ◽  
Neelam ◽  
Priyaranjan Sahoo ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Halogen Bond ◽  
Solvent Molecule ◽  
Twofold Axis ◽  
Bond Interaction ◽  
The Mean

In the title compound, 2C14H8N4O6·CH2Cl2, the dichloromethane solvent molecule resides on a crystallographic twofold axis. The mean plane of the phthalisoimide ring is oriented at a dihedral angle of 32.93 (12)° with respect to the nitro-substituted benzene ring. An intramolecular N—H...O hydrogen bond occurs. The crystal packing features a short Cl...O halogen-bond interaction [3.093 (3) Å].

Halogen Bonding Organocatalysis Enhanced through Intramolecular Hydrogen Bonds

2022 ◽  
Author(s):  
Asia Marie S Riel ◽  
Daniel Adam Decato ◽  
Jiyu Sun ◽  
Orion Berryman
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Halogen Bond ◽  
Direct Interaction ◽  
Halogen Bonding ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

Recent results indicate a halogen bond donor is strengthened through direct interaction with a hydrogen bond to the electron-rich belt of the halogen. Here, this Hydrogen Bond enhanced Halogen Bond...

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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