Theoretical Study of Dihydrogen Bonds between (XH)2, X = Li, Na, BeH, and MgH, and Weak Hydrogen Bond Donors (HCN, HNC, and HCCH)

2006 ◽  
Vol 110 (34) ◽  
pp. 10279-10286 ◽  
Author(s):  
Ibon Alkorta ◽  
Krzysztof Zborowski ◽  
Jose Elguero ◽  
Mohammad Solimannejad
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Weak Hydrogen Bond ◽  
Dihydrogen Bonds ◽  
Hydrogen Bond Donors

Theoretical Study on the GeH4•••Y (Y=He, Ne, Ar and Kr) Systems

2012 ◽  
Vol 251 ◽  
pp. 346-350
Author(s):  
Kun Yuan ◽  
Ling Ling Lv ◽  
Yuan Cheng Zhu
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Blue Shift ◽  
Basis Set ◽  
Interaction Energies ◽  
Weak Hydrogen Bond ◽  
Orbital Theory ◽  
Electrostatic Property ◽  
Bsse Correction

MP2/aug-cc-pvtz level was used to optimize geometries of the complexes between GeH4 and Y(Y=He, Ne, Ar and Kr). The structures and electronic properties of the blue-shift hydrogen bonds complexes GeH4…Y(Y=Ar, Kr) were investigated. The calculated interaction energies with basis set super-position error (BSSE) correction revealed that the relative stabilities of the complexes in the order: GeH4…He ˂ GeH4…Ne ˂ GeH4…Ar ≈ GeH4…Kr. The calculated results showed that the interactions between GeH4 and Y（Y=He, Ne）belong to van der Waals force, and those between GeH4 and Y（Y=Ar, Kr）belong to weak hydrogen bond. NBO (natural bond orbital theory) and electron behavior analysis showed that GeH4…Y(Y= Ar, Kr) hydrogen bond is with a non-electrostatic property.

scholarly journals Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study

2018 ◽  
Vol 361 (2) ◽  
pp. 366-373 ◽  
Author(s):  
Prapussorn Yingcharoen ◽  
Chutima Kongtes ◽  
Sunatda Arayachukiat ◽  
Kittipong Suvarnapunya ◽  
Sai V. C. Vummaleti ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bond ◽  
Theoretical Study ◽  
Dependent Activity ◽  
Hydroxyl Hydrogen ◽  
Hydrogen Bond Donors

scholarly journals Chalcogen Bond versus Weak Hydrogen Bond: Changing Contributions in Determining the Crystal Packing of [1,2,5]-Chalcogenadiazole-Fused Tetracyanonaphthoquinodimethanes

2021 ◽  
Vol 03 (02) ◽  
pp. 090-096
Author(s):  
Yusuke Ishigaki ◽  
Kota Asai ◽  
Takuya Shimajiri ◽  
Tomoyuki Akutagawa ◽  
Takanori Fukushima ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cyano Group ◽  
Density Functional Theory Calculations ◽  
Weak Hydrogen Bond ◽  
Functional Theory ◽  
Chalcogen Bond ◽  
Thiadiazole Ring

The crystal structures of a series of tetracyanonaphthoquinodimethanes fused with a selenadiazole or thiadiazole ring revealed that their molecular packing is determined mainly by two intermolecular interactions: chalcogen bond (ChB) and weak hydrogen bond (WHB). ChB between Se and a cyano group dictates the packing of selenadiazole derivatives, whereas the S-based ChB is much weaker and competes with WHB in thiadiazole analogues. This difference can be explained by different electrostatic potentials as revealed by density functional theory calculations. A proper molecular design that weakens WHB can change the contribution of ChB in determining the crystal packing of thiadiazole derivatives.

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
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