THEORETICAL STUDIES ON THE SOLVENT STRUCTURE AND ASSOCIATION PROPERTIES, AND ON THE Li-ION SOLVATION: IMPLICATIONS FOR SEI LAYER PHENOMENA

The following sections are included:

• Introduction

• Computational Details

• Geometric Structures of Various Cyclic/Linear Carbonates, and Effective Additives and Co-solvents to PC-Based Solutions

• Self and Cross Associations of Cyclic/Linear Carbonates via C-H•••O Interactions

  • Geometric and Energetic Properties

  • C-H Bond Lengths and Vibrational Frequencies

  • C=O Bond Lengths and Vibrational Frequencies

  • Characteristics of C-H•••O Interactions Using AIM

• Li⁺ Solvation from Alkyl Carbonates

  • Interactions Between Li⁺ and Organic Solvents

  • Solvation Number of Li⁺

• Conclusion: Implications for SEI Layer Phenomena

• References