A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation–π bonded complexes

Gong, Zongqiang; Shen, Hongying; Zhu, Weiliang; Luo, Xiaomin; Chen, Kaixian; Jiang, Hualiang

doi:10.1016/j.cplett.2006.03.096

Cited by 10 publications

(9 citation statements)

References 19 publications

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“…It has been reported that molybdate ions also have the π bonds [31,32]. It is likely that the cation-π interaction between PAHs and absorbed Ca 2+ and the π-π interaction between PAHs and MoO 4 2− take place on molybdenite edges supported by previous studies [33][34][35][36][37][38][39]. In fact, the cation-π interaction and the π-π interaction have been widely observed in biological systems [40].…”

Section: Zeta Potential Measurementssupporting

confidence: 58%

The Influence of Ca2+ and pH on the Interaction between PAHs and Molybdenite Edges

Wan

Yang

et al. 2017

Minerals

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Nonpolar hydrocarbon oils are widely used as collectors for floating molybdenite. However, they can only adsorb on molybdenite faces and not on molybdenite edges, resulting in limited molybdenite recovery, especially in processed water containing a high amounts of Ca 2+ . In this study, the influence of Ca 2+ and pH on the adsorption of polycyclic aromatic hydrocarbons (PAHs), as part of composite collection on molybdenite edges, was studied. It was found that PAHs could only adsorb on molybdenite edges in the presence of Ca 2+ . Ca 2+ reacted with molybdenite edges to form CaMoO 4 precipitates. Then, CaMoO 4 precipitates interacted with PAHs to form a structure of π-cation-π by (1) the cation-π interaction, (2) the π-π interaction and (3) the electrostatic interaction. It was also found that CaMoO 4 precipitates on molybdenite edges promoted the adsorption of PAHs. The more the CaMoO 4 precipitates, the easier the PAHs adsorption occurred. As a result, the high amount of Ca 2+ and low pH enhanced the adsorption of PAHs on molybdenite edges. This study provides insights into reducing the deleterious effect of Ca 2+ on fine molybdenite flotation.

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Section: Zeta Potential Measurementssupporting

confidence: 58%

The Influence of Ca2+ and pH on the Interaction between PAHs and Molybdenite Edges

Wan

Yang

et al. 2017

Minerals

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“…Recent experimental studies revealed that COT 2− could form stable complicated complex with Ba 2+ and cyclopentadiene anion derivatives, and their structure has been resolved by X-ray crystallography [47] . By theoretical calculations, Gong et al [44] demonstrated that COT could accept two electrons from alkaline-earth metal during the complexation reaction, resulting in a planar 10-electron planar structure of COT 2− (Figure 4). He et al in our lab also synthesized compounds formed by COT and alkaline earth metals, viz., Ca, Sr and Ba (unpublished results).…”

Section: Theoretical Studies On Cation-π Interactionsmentioning

confidence: 97%

“…He et al in our lab also synthesized compounds formed by COT and alkaline earth metals, viz., Ca, Sr and Ba (unpublished results). Theoretical study has revealed that electron transfer takes place in vacuum from alkaline earth metal to COT via a concerted adiabatic two-electron transfer mechanism [44] . According to the Hückel rule, the COT moiety in the complexes might be of obvious aromaticity.…”

Section: Theoretical Studies On Cation-π Interactionsmentioning

confidence: 99%

“…Moreover, this interaction is very strong, as being compared with typical cation-π interactions, and the binding strength between the two moieties in complexes is about 500 kcal·mol −1 . The energy decomposition analysis showed that the electrostatic interaction contributes more than 80% of the total binding strength [44] . Thus, the cation-π interaction between alkaline-earth metal and COT 2− is of ionic bonding characteristics, and should be ionic type cation-π bonding.…”

Section: Theoretical Studies On Cation-π Interactionsmentioning

confidence: 99%

“…Different cation-π systems possess different proportions of binding components. Since 1997, Zhu and Jiang et al [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45] have performed systematic investigations on cation-π interactions by quantum chemical methods. The investigated cations included alkali metal, alkaline-earth metal, NH 4 + , CH 3 NH 3 + , and tetramethylammonium (TMA); the aromatic systems included benzene, substituted benzene, 5-membered and 6-membered aromatic heterocyclic rings, 8-membered aromatic rings, all kinds of aromatic residues and nucleobases.…”

Section: Theoretical Studies On Cation-π Interactionsmentioning

confidence: 99%

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Research progress in cation-π interactions

Cheng

Luo

Yan

et al. 2008

Sci. China Ser. B-Chem.

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Cation-π interaction is a potent intermolecular interaction between a cation and an aromatic system, which has been viewed as a new kind of binding force, as being compared with the classical interactions (e.g. hydrogen bonding, electrostatic and hydrophobic interactions). Cation-π interactions have been observed in a wide range of biological contexts. In this paper, we present an overview of the typical cation-π interactions in biological systems, the experimental and theoretical investigations on cation-π interactions, as well as the research results on cation-π interactions in our group. cation-π interaction, intermolecular interaction, noncovalent interactionNoncovalent interactions are common intermolecular binding forces, which have earned much concern in the fields of chemistry, materials science and life science. Now, in depth study on their binding natures has been a research direction of physical organic chemistry and computational chemistry [1] . The interactions between cations and aromatic rings are generally referred to as cation-π interactions [2,3] , which have been viewed as a kind of new binding force, as being compared with the classical interactions such as hydrogen bonding, hydrophobic effects and ion pairing. Cation-π interactions are prevalent in many chemical and biological systems. Cation-π interactions play central roles in molecular recognition, stabilization of protein structures and nucleic acid structures, and their biological functions. A detailed investigation of this interaction might be helpful in finding new binding sites, designing new ligands and drugs, designing functional peptides and engineering modified proteins, and developing nonbonding interaction theory. Now, the study on cation-π interactions has become a research focus in many fields of chemistry and biology. During the past decade, cation-π interactions have also been well concerned and studied in our group.This review attempts to briefly combine and summarize the knowledge gained from theoretical calculations and experimental studies.

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The Thermochemistry of Organomagnesium Compounds

Liebman

Holm

Slayden

2009

Patai's Chemistry of Functional Groups

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Introduction: Scope and Definitions Compounds Composed Solely of Magnesium and Carbon The S chlenk Equilibrium Organomagnesium Halides Diorganomagnesium Compounds Organomagnesia and Rings Magnesium Sandwich Species Magnesium Complexes with Carbon Monoxide

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A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation–π bonded complexes

Cited by 10 publications

References 19 publications

The Influence of Ca2+ and pH on the Interaction between PAHs and Molybdenite Edges

The Influence of Ca2+ and pH on the Interaction between PAHs and Molybdenite Edges

Research progress in cation-π interactions

The Thermochemistry of Organomagnesium Compounds

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