Stable and Long-Lived Trianions in the Gas Phase

Feuerbacher, Sven; Cederbaum, Lorenz S.

doi:10.1021/jp053305e

Cited by 14 publications

(17 citation statements)

References 42 publications

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“…Here E is the total energy corresponding to the ground-state structure.T he FEA, SEA, and TEA for BeB 11 is strongly stable against its dianion, while the previously studied trianion B(C 3 O 2 ) 3 3À was thermodynamically unstable by À0.40 eV. [7] To validate our numerical method, we computed the structure and energetics of B(C 3 O 2 ) 3 3À using the same level of theory as used for the study of BeB 11 (CN) 12 3À (Supporting Information, Text 1). Our optimized geometry of B(C 3 O 2 ) 3 3À agrees very well with that computed by Feuerbacher and Cederbaum.…”

Section: àmentioning

confidence: 99%

Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

et al. 2017

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Multiply charged negative ions are ubiquitous in nature. They are stable as crystals because of charge compensating cations; while in solutions, solvent molecules protect them. However, they are rarely stable in the gas phase because of strong electrostatic repulsion between the extra electrons. Therefore, understanding their stability without the influence of the environment has been of great interest to scientists for decades. While much of the past work has focused on dianions, work on triply charged negative ions is sparse and the search for the smallest trianion that is stable against spontaneous electron emission or fragmentation continues. Stability of BeB (X) (X=CN, SCN, BO) trianions is demonstrated in the gas phase, with BeB (CN) exhibiting colossal stability against electron emission by 2.65 eV and against its neutral adduct by 15.85 eV. The unusual stability of these trianions opens the door to a new class of super-pnictogens with potential applications in aluminum-ion batteries.

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Section: àmentioning

confidence: 99%

Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

et al. 2017

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“…In the past, the stability of am ultiply charged anion was often interpreted within the context of the octet rule.F or example,K 2 SO 4 salt is composed of K + cations and SO 4 2À anions,w ithin which all constituent atoms possess full octets of valence electrons.C ederbaum and coworkers [7] have examined the stability of an umber of trianions within this context and found that the best candidate,B (C 2 CO 2 ) 3 3À ,i s thermodynamically unstable against electron emission by À0.4 eV.G utsev et al [8] also predicted al arge (GaAs) n (n > 48) trianion cluster that can be stable against its dianion state by 0.16 eV.…”

Section: àmentioning

confidence: 99%

“…[7] To validate our numerical method, we computed the structure and energetics of B(C 3 O 2 ) 3 3À using the same level of theory as used for the study of BeB 11 (CN) 12 3À (Supporting Information, Text 1). [7] Our computed adiabatic detachment energy [TEA in Eq. [7] Our computed adiabatic detachment energy [TEA in Eq.…”

Section: àmentioning

confidence: 99%

“…[7] Our computed adiabatic detachment energy [TEA in Eq. [7] Note that these authors used the CCSD level of theory.T his level of theory is computationally demanding and it was not possible for us to use it for al arge cluster such as BeB 11 (CN) 12 [7] Note that these authors used the CCSD level of theory.T his level of theory is computationally demanding and it was not possible for us to use it for al arge cluster such as BeB 11 (CN) 12…”

Section: àmentioning

confidence: 99%

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Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

et al. 2017

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Multiply charged negative ions are ubiquitous in nature.T hey are stable as crystals because of charge compensating cations;w hile in solutions,s olvent molecules protect them. However,they are rarely stable in the gas phase because of strong electrostatic repulsion between the extra electrons. Therefore,u nderstanding their stability without the influence of the environment has been of great interest to scientists for decades.While muchofthe past work has focused on dianions, work on triply charged negative ions is sparse and the search for the smallest trianion that is stable against spontaneous electron emission or fragmentation continues.S tability of BeB 11 (X) 12 3À (X = CN,SCN,BO) trianions is demonstrated in the gas phase,w ith BeB 11 (CN) 12 3À exhibiting colossal stability against electron emission by 2.65 eV and against its neutral adduct by 15.85 eV.T he unusual stability of these trianions opens the door to an ew class of super-pnictogens with potential applications in aluminum-ion batteries.

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“…An interesting question concerned how much excess energy can be stored in a MCA that would still render it sufficient lifetime to allow experimental observation and interrogation. Stable gaseous trianions have been observed and discussed previously, 12,14,19 but negative electron BEs have not been measured for any trianions. Negative electron BEs have also been measured in a relatively small doubly charged anion, PtCl 4 2− , as −0.25 eV.…”

Section: Introductionmentioning

confidence: 99%

Negative electron binding energies observed in a triply charged anion: Photoelectron spectroscopy of 1-hydroxy-3,6,8-pyrene-trisulfonate

Yang

Xing

Wang

et al. 2008

The Journal of Chemical Physics

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We report the observation of negative electron binding energies (BEs) in a triply charged anion, 1-hydroxy-3,6,8-pyrene-trisulfonate (HPTS(3-)). Low-temperature photoelectron spectra were obtained for HPTS(3-) at several photon energies, revealing three detachment features below 0 electron BE. The HPTS(3-) trianion was measured to possess a negative BE of -0.66 eV. Despite the relatively high excess energy stored in HPTS(3-), it was observed to be a long-lived anion due to its high repulsive Coulomb barrier (RCB) ( approximately 3.3 eV), which prevents spontaneous electron emission. Theoretical calculations were carried out, which confirmed the negative electron BEs observed. The calculations further showed that the highest occupied molecular orbital in HPTS(3-) is an antibonding pi orbital on the pyrene rings, followed by lone pair electrons in the peripheral -SO(3) (-) groups. Negative electron BE is a unique feature of multiply charged anions due to the presence of the RCB. Such metastable species may be good models to study electron-electron and vibronic interactions in complex molecules.

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Stable and Long-Lived Trianions in the Gas Phase

Cited by 14 publications

References 42 publications

Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens

Negative electron binding energies observed in a triply charged anion: Photoelectron spectroscopy of 1-hydroxy-3,6,8-pyrene-trisulfonate

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