Novel halogen bonding interactions between MH2 (M=Mg, Be) and HX (X=Cl, Br, I) molecules

Lu, Junming; Lu, Yunxiang; Zhu, Weiliang

doi:10.1016/j.theochem.2010.04.028

Cited by 11 publications

(8 citation statements)

References 46 publications

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“…13 Furthermore, Lu et al have studied theoretically hydrogen-hydrogen bonding and hydrogen-halogen bonding with metal hydrides. 14 Also in their work there appears to be no clear difference between hydrogen and halogen bonding. The bonding in our case resembles so-called bifurcated hydrogen bonding, in which there is a similar three centered interaction with the hydrogen atom.…”

mentioning

confidence: 90%

Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2]

et al. 2011

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A new type of concerted halogen bond-hydrogen bond interaction was found in the solid state structure of [RuI(2)(H(2)dcbpy)(CO)(2)]···I(2)···(MeOH)···I(2)···[RuI(2)(H(2)dcbpy)(CO)(2)]. The iodine atoms of the two I(2) molecules interact simultaneously with each other and with the OH group of methanol of crystallization. The interaction was characterized by single crystal X-ray measurements and by computational charge density analysis based on DFT calculations.

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mentioning

confidence: 90%

Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2]

et al. 2011

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“…Taking into account that the electron‐donating properties of a hydridic hydrogen atom (ie, partially negatively charged) in hydride hydrogen bonds, dihydrogen bonds, hydride‐halogen bonds, charge‐inverted hydrogen bonds (CIHBs), agostic bonds, and σ interactions are well known, it is somewhat surprising that the possibility of interaction between the empty orbital p on the carbene carbon atom and H δ − from a hydride (ie, the X δ + –H δ − ⋯⊃C interaction), which can be called a hydride‐carbene bond (this is in fact a peculiar case of the charge‐inverted hydrogen bond) where electron gap is on the carbon atom), has only recently been considered . Namely, we have quite recently presented the first theoretical proof of the existence of a hydride‐carbene bond in three dimers of silane with monochlorocarbene, dichlorocarbene, and cyclopropanylidene .…”

Section: Introductionmentioning

confidence: 99%

In search for a hydride‐carbene bond

Jabłoński

2019

J of Physical Organic Chem

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By presenting a large group of dimers featuring hydride-carbene bond between silane and various carbenes, we show that electrophilic properties of singlet carbenes can manifest also to a hydridic, ie, negatively charged, hydrogen atom of a hydride. This type of interaction is traced by the corresponding bond path in 18 cases. However, taking into account the fact that in the case of large interatomic distances, the electrostatic potential maps are better indicators of dominant intermolecular interactions, it is shown that the amount of dimers with the hydride-carbene bond is even larger, as indicated by both the proximity and correct orientation of the -hole on the carbene carbon atom and the negative surface of the hydridic hydrogen of the silane molecule. The hydride-carbene bond is weak, especially when compared with the hydride-triel bond also involving the silane. In contrast to the latter, the intermolecular charge transfer is negligible. Moreover, the local electrostatic interaction involving the carbene carbon's -hole is not necessarily predominant in stabilization of all the carbene· · ·silane complexes.

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“…In addition, extractive distillation technology were also used for the production of low sulfur diesel, liquid paraffin and so on . Molecular simulation studies about explaining the molecular interaction mechanism have also been carried out extensively. − Johnson and his co-workers reported that using the reduced density gradient (RDG = 1/(2(3π 2 ) 1/3 )|∇ρ|/ρ 4/3 ), the electron density (ρ( r )), and the sign of the second Hessian eigenvalue (λ 2 ) can reveal noncovalent interactions between two molecules . The liquefied petroleum gas (LPG) is an important raw material to produce MTBE and contains dimethyl disulfide (DMDS), which is observed to be the main sulfide in MTBE product. , However, neither detailed experimental studies on extractive distillation desulfurization of MTBE nor theoretical studies on revealing the interactions between extractive solvents and DMDS have been reported.…”

Section: Introductionmentioning

confidence: 99%

Extractive Distillation Approach to the Removal of Dimethyl Disulfide from Methyl Tert-Butyl Ether: Combined Computational Solvent Screening and Experimental Process Investigation

Zhan

Shen

Sun

et al. 2018

Ind. Eng. Chem. Res.

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Our present work focused on the extractive distillation desulfurization from methyl tert-butyl ether (MTBE). By using dimethyl disulfide (DMDS) as the model compound contained in MTBE, the intermolecular interactions that happen among solvent, DMDS, and MTBE were analyzed and defined, and the interaction energies were calculated by applying density functional theory method. The interactions between solvents and DMDS are found to be van der Waals and weak hydrogen bond forces. The distributions of DMDS in solvents and MTBE also are calculated using dissipative particle dynamics. According to the computational results coupled with batch extractive distillation experiment using constant reflux ratio, dimethyl sulfoxide has the strongest interaction with DMDS and, therefore, exhibits the highest efficiency for DMDS removal. In addition, the reflux ratio-programmed batch extractive distillation (RRPED) process was developed. Under the suitable operation conditions of RRPED process, the sulfur content of product can be reduced from 2000 μg/g to less than 5 μg/g. The RRPED process was observed to achieve the largely enhanced desulfurization efficiency.

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Novel halogen bonding interactions between MH2 (M=Mg, Be) and HX (X=Cl, Br, I) molecules

Cited by 11 publications

References 46 publications

Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2]

Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2]

In search for a hydride‐carbene bond

Extractive Distillation Approach to the Removal of Dimethyl Disulfide from Methyl Tert-Butyl Ether: Combined Computational Solvent Screening and Experimental Process Investigation

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