Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes χ-CD·B12X122− (χ = α, β, γ; X = H, F)

2020 ◽  
Vol 22 (14) ◽  
pp. 7193-7200 ◽  
Author(s):  
Zhipeng Li ◽  
Yanrong Jiang ◽  
Qinqin Yuan ◽  
Jonas Warneke ◽  
Zhubin Hu ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Negative Ion ◽  
Anion Complexes

We report a joint negative ion photoelectron spectroscopy and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, χ-CD·B12X122− (χ = α, β, γ; X = H, F).

scholarly journals Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙

2016 ◽  
Vol 7 (7) ◽  
pp. 4667-4675 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Negative Ion ◽  
Aromatic Molecule ◽  
High Level ◽  
Structure Calculations

The newly synthesized P2N3−, a planar all-inorganic aromatic molecule is investigated by negative ion photoelectron spectroscopy and high-level ab initio electronic structure calculations.

Regioisomer-specific electron affinities and electronic structures of C70para-adducts at polar and equatorial positions with (bromo)benzyl radicals: photoelectron spectroscopy and theoretical study

2016 ◽  
Vol 18 (28) ◽  
pp. 18683-18686
Author(s):  
Gao-Lei Hou ◽  
Lei-Jiao Li ◽  
Shu-Hui Li ◽  
Zhong-Ming Sun ◽  
Xiang Gao ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Negative Ion ◽  
Electron Affinities ◽  
Benzyl Radicals

Negative ion photoelectron spectroscopy shows that the electron affinities of 2,5-polar adducts of C70 are higher than their 7,23-equatorial counterparts.

scholarly journals A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3–

2016 ◽  
Vol 120 (31) ◽  
pp. 6228-6235 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Computational Study ◽  
Negative Ion

scholarly journals Negative ion photoelectron spectroscopy confirms the prediction that D3h carbon trioxide (CO3) has a singlet ground state

2016 ◽  
Vol 7 (2) ◽  
pp. 1142-1150 ◽  
Author(s):  
David A. Hrovat ◽  
Gao-Lei Hou ◽  
Bo Chen ◽  
Xue-Bin Wang ◽  
Weston Thatcher Borden
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Negative Ion ◽  
Singlet Ground State

The CO3 radical anion (CO3˙−) has been formed by electrospraying carbonate dianion (CO32−) into the gas phase.

Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

2015 ◽  
Vol 54 (24) ◽  
pp. 12002-12018 ◽  
Author(s):  
Jason England ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Frank Neese ◽  
Mihail Atanasov ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Computational Study

A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−

2005 ◽  
Vol 1 (4) ◽  
pp. 164-171 ◽  
Author(s):  
Patrizia Calaminici ◽  
Roberto Flores–Moreno ◽  
Andreas M. Köster
Keyword(s):  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Negative Ion ◽  
Functional Study ◽  
Experimental Prediction ◽  
Extra Electron ◽  
Ground State Structures ◽  
Good Agreement

Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.

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