Related Experiment Video
Updated: Oct 3, 2026
1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
Published on: October 10, 2016
Computational insights into Li+ coordination and redox stability of Sulfolane vs. ethylene carbonate electrolytes: A
Bharat Kataria1, Dharmesh Katariya2, J H Markna1
1Department of Nanoscience and Advanced Materials, Saurashtra University, Rajkot, 360005, India.
Abstract:
Finding electrolyte systems with improved thermal and electrochemical stability is important as traditional organic carbonates such as Ethylene Carbonate (EC) have low flash points and are prone to oxidative decomposition at high-voltage cathodes. Herein, Tetramethylene Sulfone (Sulfolane, TMS) is investigated using density functional theory at ωB97X-D4/def2-TZVP level. TMS demonstrates advantageous coordination with Li+ due to its high boiling point (287.3 °C) and flash point (165 °C). The binding energy of TMS is -53.39 kcal/mol, about 5.2% lower than EC (-56.82 kcal/mol), suggesting a lower desolvation penalty. The higher LUMO level of TMS (by 0.67 eV) indicates greater resistance to reductive decomposition than EC. The HOMO of TMS (-8.24 eV) is higher than EC (-8.65 eV) by 0.41 eV, while the calculated dipole moment (4.81 D) agrees with experiment (4.10 D). This purely computational study employs a 1:1 cluster model; multi-solvent clusters and experimental validation remain future work.
More Related Videos
05:37Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
06:53Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Related Concept Videos
01:28Stability of Conjugated Dienes
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
02:26Preparation and Reactions of Sulfides
01:24π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
01:17Thermal Electrocyclic Reactions: Stereochemistry
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
02:30Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
02:12Solvating Effects