Dissociative Photodetachment Dynamics of the OH–(C2H4) Anion Complex

2021 ◽  
Author(s):  
Yanice Benitez ◽  
Austin J. Parsons ◽  
Katharine G. Lunny ◽  
Robert E. Continetti
Keyword(s):  
Anion Complex ◽  
Dissociative Photodetachment

Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics

2021 ◽  
Vol 23 (11) ◽  
pp. 6950-6958
Author(s):  
Kohei Saito ◽  
Yutaro Sugiura ◽  
Takaaki Miyazaki ◽  
Yukinobu Takahashi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Quantum Dynamics ◽  
Photoelectron Spectrum ◽  
Reaction Dynamics ◽  
Photoelectron Spectra ◽  
Quantum Calculations ◽  
Anion Complex

Quantum dynamics calculations were performed to analyze the experimentally measured photoelectron spectrum of the OH−·NH3 anion complex.

scholarly journals Ion chromatographic determination of some metals as anion complex with EDTA.

1991 ◽  
Vol 7 (2) ◽  
pp. 321-325 ◽  
Author(s):  
O. N. OBREZKOV ◽  
V. I. SHLYAMIN ◽  
O. A. SHPIGUN ◽  
Yu. A. ZOLOTOV
Keyword(s):  
Chromatographic Determination ◽  
Anion Complex

scholarly journals On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7250
Author(s):  
Yukinobu Takahashi ◽  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Quantum Effects ◽  
Experimental Spectrum ◽  
Computational Time ◽  
Oxalate Anion ◽  
Dissociative Photodetachment ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Nuclear Quantum Effects

The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum effects at the density-functional theory level in order to compare with the recent experimental study using photoelectron–photofragment coincidence spectroscopy. To reduce computational time, the force acting on each bead of ring-polymer was approximately calculated from the first and second derivatives of the potential energy at the centroid position of the nuclei beads. We find that the calculated photoelectron spectrum qualitatively reproduces the experimental spectrum and that nuclear quantum effects are playing a role in determining spectral widths. The calculated coincidence spectrum is found to reasonably reproduce the experimental spectrum, indicating that a relatively large energy is partitioned into the relative kinetic energy between the CO2 and HOCO fragments. This is because photodetachment of the parent anion leads to Franck–Condon transition to the repulsive region of the neutral potential energy surface. We also find that the dissociation dynamics are slightly different between the two isomers of the C2O4H− anion with closed- and open-form structures.

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

The First Mixed-Anion Complex of a Lithium Phosphazene:  Synthesis and Crystal and Solution Structure of [(LiCH2P(Ph)2NPh)·(LiOC6H2-2,6-{C(CH3)3}-4-CH3)]2

2004 ◽  
Vol 23 (25) ◽  
pp. 5934-5938 ◽  
Author(s):  
Richard D. Price ◽  
Ignacio Fernández ◽  
Gloria Ruiz Gómez ◽  
Fernando López Ortiz ◽  
Matthew G. Davidson ◽  
...  
Keyword(s):  
Solution Structure ◽  
Anion Complex

Structural and energetic properties of the Br−–C2H2 anion complex from rotationally resolved mid-infrared spectra and ab initio calculations

2000 ◽  
Vol 113 (3) ◽  
pp. 1075-1080 ◽  
Author(s):  
D. A. Wild ◽  
P. J. Milley ◽  
Z. M. Loh ◽  
P. P. Wolynec ◽  
P. S. Weiser ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Mid Infrared ◽  
Energetic Properties ◽  
Anion Complex

Rotationally resolved infrared spectrum of the Cl−–H2 anion complex

2000 ◽  
Vol 113 (22) ◽  
pp. 10154-10157 ◽  
Author(s):  
D. A. Wild ◽  
R. L. Wilson ◽  
P. S. Weiser ◽  
E. J. Bieske
Keyword(s):  
Infrared Spectrum ◽  
Anion Complex
Sign in / Sign up

Export Citation Format

Share Document