One of the crucial fundamental characteristics of atoms and molecules is their electron affinity (EA). Due to theoretical and computational challenges, there are relatively few theoretical investigations of electron affinity. The electron affinity can be divided into two main processes: the vertical process and the adiabatic process. The adiabatic electron affinity is given by the difference between the energy of the neutral system Lin, at its most stable geometry, and of the anionic cluster, also at its most stable conformation. The ability of the adiabatic EA to be employed as an auxiliary potential for the development of bioreductive anticancer medicines is its primary significance. Scientists at Alfa Chemistry can help our clients calculate adiabatic EA. We mainly employ Density Universal Function Theory (DFT) methods.
The DFT method we use is a quantum mechanical atomic simulation method that can calculate various properties of almost any type of atomic system: molecules, crystals, surfaces, etc. DFT predicts material properties of unknown systems without any experimental input. As an alternative to traditional methods, DFT requires relatively low computational effort. Alfa Chemistry is interested in investigating the reliability and usefulness of DFT in calculating adiabatic EA.
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Our adiabatic electron affinity prediction service requires you to provide specific requirements and schedules as needed. We will provide you with raw data and analytical services as soon as possible.
Examples include: Adiabatic electron affinity studies of metal-solvent complexes
Molecular-level understanding of the structure and energetics of monovalent and divalent metal ion complexes is important for the development of next-generation batteries. We present a comparative study based on DFT simulations to explore the electron affinity of various solvent molecules, metal-solvent molecular complexes.
Alfa Chemistry can employ ωb97xD/6-31 + G(d,p) theoretical level density flooding theory (DFT) simulations to investigate the interactions of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Zn2+) containing 26 organic solvent molecules. In addition to static cluster DFT simulations, we can also report AIMD simulations using atomic center density matrix propagation (ADMP) form to understand the spontaneous structure formation upon electron attachment of metal-solvent complexes. For water (H2O), tetrahydrofuran (THF), and dimethoxyethane (DME) solvent molecules, we can perform detailed chelation studies to investigate the structure, energetics, and electron affinity of the inner sphere complexes. We believe this data contributes to a deeper understanding of the electrode-electrolyte interface reactions.
Fig 1. Parity plot of Koopman's electron affinity (EA) and (a) adiabatic electron affinity (AEA) and (b) reduction potential of the 26 solvent molecules. (Agarwal G, et al. 2020)
Alfa Chemistry provides fast, professional, high-quality adiabatic electron affinity prediction services at competitive prices to customers worldwide. The personalized and customized service of adiabatic electron affinity prediction meets the needs of innovative scientific research. Our customers can contact our staff directly and provide timely feedback on their inquiries. If you are interested in our services, please contact us for more details.
- Agarwal G, et al. (2020). "Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations." J. Electrochem. Soc. 554: 100545.