Se···N Chalcogen Bond and Se···X Halogen Bond Involving F2C═Se: Influence of Hybridization, Substitution, and Cooperativity

2015 ◽  
Vol 119 (14) ◽  
pp. 3518-3527 ◽  
Author(s):  
Xin Guo ◽  
Xiulin An ◽  
Qingzhong Li
Keyword(s):  
Halogen Bond ◽  
Chalcogen Bond

The Chalcogen Bond in Crystalline Solids: A World Parallel to Halogen Bond

2019 ◽  
Vol 52 (5) ◽  
pp. 1313-1324 ◽  
Author(s):  
Patrick Scilabra ◽  
Giancarlo Terraneo ◽  
Giuseppe Resnati
Keyword(s):  
Halogen Bond ◽  
Crystalline Solids ◽  
Chalcogen Bond

Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond

2009 ◽  
Vol 113 (28) ◽  
pp. 8132-8135 ◽  
Author(s):  
Weizhou Wang ◽  
Baoming Ji ◽  
Yu Zhang
Keyword(s):  
Halogen Bond ◽  
Chalcogen Bond ◽  
Noncovalent Bond

Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes

2012 ◽  
Vol 980 ◽  
pp. 56-61 ◽  
Author(s):  
Qing-Zhong Li ◽  
Ran Li ◽  
Ping Guo ◽  
Hui Li ◽  
Wen-Zuo Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Halogen Bond ◽  
Chalcogen Bond

Theoretical Study on the Noncovalent Interactions Involving Triplet Diphenylcarbene

2021 ◽  
Author(s):  
Chunhong Zhao ◽  
Hui Lin ◽  
Aiting Shan ◽  
Shaofu Guo ◽  
Xiaoyan Li ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Spin Density ◽  
Electron Spin ◽  
Density Functional ◽  
Halogen Bond ◽  
Noncovalent Interactions ◽  
Closed Shell ◽  
Binding Energies ◽  
Electron Spin Density ◽  
Chalcogen Bond

Abstract The properties of some types of noncovalent interactions formed by triplet diphenylcarbene (DPC3) have been investigated by means of density functional theory (DFT) calculations and quantum theory of atoms in molecules (QTAIM) studies. The DPC3···LA (LA = AlF3, SiF4, PF5, SF2, ClF) complexes have been analyzed from their equilibrium geometries, binding energies, charge transfer and properties of electron density. The triel bond in the DPC3···AlF3 complex exhibits a partially covalent nature, with the binding energy − 65.7kJ/mol. The tetrel bond, pnicogen bond, chalcogen bond and halogen bond in the DPC3···LA (LA = SiF4, PF5, SF2, ClF) complexes show the character of a weak closed-shell noncovalent interaction. Polarization plays an important role in the formation of the studied complexes. The strength of intermolecular interaction decreases in the order LA = AlF3 > ClF > SF2 > SiF4 > PF5. In the process of complexation, the charge transferrs from DPC3 to the antibonding orbital of AlF3/SF2/ClF, the quantity of charge transfer is very small between DPC3 and SiF4/PF5. The electron spin density transferrs from the radical DPC3 to ClF and SF2 in the formation of halogen bond and chalcogen bond, but for the DPC3···AlF3/SiF4/PF5 complexes, the transfer of electron spin density is minimal.

Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation

2016 ◽  
Vol 27 (5) ◽  
pp. 1439-1447 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Soheila Asadollahi ◽  
Yousef Dadban Shahamat
Keyword(s):  
Ab Initio ◽  
Halogen Bond ◽  
Chalcogen Bond

Mukaiyama Aldol Reaction Catalyzed by (Benz)imidazolium-Based Halogen Bond Donors

2020 ◽  
Author(s):  
Revannath L. Sutar ◽  
Nikita Erochok ◽  
Stefan Huber
Keyword(s):  
Halogen Bond ◽  
Aldol Reaction ◽  
Mukaiyama Aldol Reaction ◽  
Mukaiyama Aldol ◽  
Background Reaction ◽  
Strong Performance ◽  
The Stability ◽  
Elemental Iodine

A series of cationic monodentate and bidentate iodo(benz)­imidazolium-based halogen bond (XB) donors were employed as catalysts in a Mukaiyama aldol reaction. While 5 mol% of a monodentate variant showed noticeable activity, a <i>syn</i>-preorganized bidentate XB donor provided a strong performance even with 0.5 mol% loading. In contrast to the very active BAr<sup>F</sup><sub>4</sub> salts, PF<sub>6</sub> or OTf salts were either inactive or showed background reaction. Repetition experiments clearly ruled out a potential hidden catalysis by elemental iodine and demonstrated the stability of our catalyst over three consecutive cycles.

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.

Recent Strategies for Carbon‐Halogen Bond Formation Using Nickel

2021 ◽  
Author(s):  
Mark Lautens ◽  
Austin D. Marchese ◽  
Timur Adrianov
Keyword(s):  
Halogen Bond ◽  
Bond Formation
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