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Cycloaddition Reactions: MO Requirements for Photochemical Activation

Cycloaddition Reactions: MO Requirements for Photochemical Activation

Some cycloaddition reactions are activated by heat, while others are initiated by light. For example, a [2 + 2] cycloaddition between two ethylene molecules occurs only in the presence of light. It is photochemically allowed but thermally forbidden.

Arrhenius Plots

Arrhenius Plots

The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used...

Thermal and Photochemical Electrocyclic Reactions: Overview

Thermal and Photochemical Electrocyclic Reactions: Overview

Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.

Photochemical Electrocyclic Reactions: Stereochemistry

Photochemical Electrocyclic Reactions: Stereochemistry

The absorption of UV–visible light by conjugated systems causes the promotion of an electron from the ground state to the excited state. Consequently, photochemical electrocyclic reactions proceed via the excited-state HOMO rather than the ground-state HOMO. Since the ground- and excited-state HOMOs have different symmetries, the stereochemical outcome of electrocyclic reactions depends on the mode of activation; i.e., thermal or photochemical.
Selection Rules: Photochemical Activation

Cycloaddition Reactions: MO Requirements for Thermal Activation

Cycloaddition Reactions: MO Requirements for Thermal Activation

Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...

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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

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Synergizing Experimentation and Computation: Predicting Energetic Potential in New Cyclo-Peroxide Compounds.

Mazal Rachamim¹, Amiram Goldblum¹, Abraham J Domb²

¹Molecular Modelling and Drug Design Lab, Institute for Drug Research and Fraunhofer Project Center for Drug Discovery and Delivery, Faculty of Medicine, The Hebrew University of Jerusalem, Jerusalem 91905, Israel.

|October 28, 2024

Summary

This summary is machine-generated.

Researchers developed a new computational method, the Iterative Stochastic Elimination (ISE) model, to efficiently predict the potential of cyclo-peroxide compounds (CPs) as energetic materials. This approach accelerates the discovery of safer, high-energy substances.

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Area of Science:

Organic Chemistry
Computational Chemistry
Materials Science

Background:

Cyclo-peroxide compounds (CPs) are a class of molecules with potential applications as energetic materials.
Experimental synthesis and characterization of new CPs can be time-consuming and resource-intensive.
Predictive models are needed to efficiently screen and prioritize CPs for energetic properties.

Purpose of the Study:

To synthesize and characterize novel cyclo-peroxide compounds.
To develop and validate a computational model for predicting the energetic potential of CPs.
To compare experimental energetic properties with computational predictions.

Main Methods:

Synthesis of 10 new cyclo-peroxide compounds using various ketones and hydrogen peroxide concentrations.
Spectroscopic analysis and calorimetric tests (Differential Scanning Calorimetry - DSC) to determine experimental energetic properties (% Power Index - %PI).
Development and application of the Iterative Stochastic Elimination (ISE) algorithm for computational screening and scoring of CPs.

Main Results:

Successful synthesis and characterization of 10 new cyclo-peroxide compounds.
Experimental determination of %PI for the synthesized compounds.
Validation of the ISE model, demonstrating robust predictive capabilities and consistent correlation with experimental %PI values.
The ISE model proved efficient in scoring CPs for their energetic potential.

Conclusions:

The Iterative Stochastic Elimination (ISE) model is a reliable and efficient tool for predicting the energetic potential of cyclo-peroxide compounds.
Integrating computational (ISE model) and experimental methods enhances the discovery process for energetic materials.
The ISE model facilitates faster, cost-effective, and safer experimental investigations by focusing on promising candidates.
Future research is suggested for ester nitrates, further leveraging the combined computational-experimental approach.