scholarly journals MICROWAVE AND COMPUTATIONAL STUDIES OF HYDRATED ACID ANHYDRIDES: CAPTURING A LOCAL POTENTIAL ENERGY MINIMUM AND EXPLORING THE EFFECT OF C(CH3)3 AND CF3 SUBSTITUENTS

2021 ◽  
Author(s):  
Nathan Love ◽  
Kenneth Leopold ◽  
Anna Huff
Keyword(s):  
Potential Energy ◽  
Local Potential ◽  
Computational Studies ◽  
Energy Minimum ◽  
Potential Energy Minimum ◽  
Acid Anhydrides

scholarly journals Reduction of O2 to H2O2 using Small Polycyclic Molecules

2020 ◽  
Author(s):  
Kristal Lopez ◽  
Michael Groves
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Environmentally Friendly ◽  
Energy Minimum ◽  
Oxidizing Agent ◽  
Oh Groups ◽  
Potential Energy Minimum

Hydrogen peroxide is an environmentally friendly oxidizing agent that is important in several industries. It is currently produced industrially via the anthrahydroquinone (AHQ) process where O2 reacts with a functionalised version of anthrahydroquinone to produce H2O2 and anthraquinone. In the previously published DFT pathway for this process the transition of the OOH? radical across the partially dehydrogenated AHQ catalyst was not explored. In this paper, we will use DFT to explore this step and show that there is a deep potential energy minimum that inhibits the OOH<sup>.</sup> from being fully reduced. We then examine other similar sized polycyclic molecules with two OH-groups on the same side that could serve as alternative catalysts without this issue. In this analysis, we identify Phenanthraquinone as a possible alternative and present the pathway for this candidate to produce H2O2 as well as its regeneration with H2.

Theoretical search for the Rydberg dimer of H3

1994 ◽  
Vol 72 (11-12) ◽  
pp. 866-870
Author(s):  
James S. Wright
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Rydberg State ◽  
Electronic States ◽  
Electronic Transitions ◽  
Energy Minimum ◽  
Outer Electron ◽  
Small Distortion ◽  
Potential Energy Minimum

The lowest lying bound electronic state of H3 has the equilateral triangular H3+ core, with an outer electron in the 2s Rydberg orbital. Electronic transitions to this [Formula: see text] state were first observed by Herzberg and co-workers. Combining two such Rydberg monomers into a spin-paired Rydberg dimer may lead to significant stabilization at a long geometry where the 2s orbitals overlap. This paper includes the search for such an electronic state, as well as discussion of other electronic states that are unbound. Although the dimer state is not the lowest lying electronic state, it does show a substantial potential energy minimum at a ring–ring distance of 6.75 bohr. The D3h symmetry for the Rydberg state is broken by a small distortion that leads to an isoceles triangle.

scholarly journals Reduction of O2 to H2O2 using Small Polycyclic Molecules

2021 ◽  
Author(s):  
Kristal Lopez ◽  
Michael Groves
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Environmentally Friendly ◽  
Energy Minimum ◽  
Oxidizing Agent ◽  
Oh Groups ◽  
Potential Energy Minimum

Hydrogen peroxide is an environmentally friendly oxidizing agent that is important in several industries. It is currently produced industrially via the anthrahydroquinone (AHQ) process where O2 reacts with a functionalised version of anthrahydroquinone to produce H2O2 and anthraquinone. In the previously published DFT pathway for this process the transition of the OOH? radical across the partially dehydrogenated AHQ catalyst was not explored. In this paper, we will use DFT to explore this step and show that there is a deep potential energy minimum that inhibits the OOH<sup>.</sup> from being fully reduced. We then examine other similar sized polycyclic molecules with two OH-groups on the same side that could serve as alternative catalysts without this issue. In this analysis, we identify Phenanthraquinone as a possible alternative and present the pathway for this candidate to produce H2O2 as well as its regeneration with H2.

scholarly journals Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen

2017 ◽  
Vol 146 (24) ◽  
pp. 244311 ◽  
Author(s):  
J. Andersen ◽  
A. Voute ◽  
D. Mihrin ◽  
J. Heimdal ◽  
R. W. Berg ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Potential Energy ◽  
Energy Minimum ◽  
Para Hydrogen ◽  
Potential Energy Minimum ◽  
Thz Absorption

scholarly journals Reduction of O2 to H2O2 using Small Polycyclic Molecules

2020 ◽  
Author(s):  
Kristal Lopez ◽  
Michael Groves
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Environmentally Friendly ◽  
Energy Minimum ◽  
Oxidizing Agent ◽  
Oh Groups ◽  
Potential Energy Minimum

Hydrogen peroxide is an environmentally friendly oxidizing agent that is important in several industries. It is currently produced industrially via the anthrahydroquinone (AHQ) process where O2 reacts with a functionalised version of anthrahydroquinone to produce H2O2 and anthraquinone. In the previously published DFT pathway for this process the transition of the OOH? radical across the partially dehydrogenated AHQ catalyst was not explored. In this paper, we will use DFT to explore this step and show that there is a deep potential energy minimum that inhibits the OOH<sup>.</sup> from being fully reduced. We then examine other similar sized polycyclic molecules with two OH-groups on the same side that could serve as alternative catalysts without this issue. In this analysis, we identify Phenanthraquinone as a possible alternative and present the pathway for this candidate to produce H2O2 as well as its regeneration with H2.

Sign in / Sign up

Export Citation Format

Share Document