Computational and theoretical aspects of structure and bonding in doubly bonded organogermanium compounds

Miriam Karni, Yitzhak Apeloig

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


This chapter reviews the theoretical studies of doubly bonded organogermanium compounds. It highlights the insights that these theoretical studies provide on molecular structures, nature of bonding, stability vs. isomeric forms, and the physical properties, of these intriguing compounds. The chapter discusses homonuclear and heteronuclear organogermanium compounds, R2 Ge=ER2, E=C, Si, Ge, and extended doubly bonded organogermanium compounds such as germadienes, germaallenes, and germaaromatic derivatives, i.e., germabenezene analogues. It reviews the rapid development of computational packages for electronic structure calculations in the last three decades. Currently, these software packages apply mainly two theoretical approaches, ab initio wave-function based molecular orbital methods, and electron density based density functional theory methods. The main computational criteria for predicting the degree of aromaticity are: the geometric criterion, the energetic criterion, and the magnetic criterion.

Original languageEnglish
Title of host publicationOrganogermanium Compounds
Subtitle of host publicationTheory, Experiment, and Applications, 2 Volumes
Number of pages102
ISBN (Electronic)9781119613527
StatePublished - 16 Mar 2023


  • Ab initio wave-function
  • Aromaticity
  • Computational criteria
  • Density functional theory
  • Doubly bonded organogermanium compounds
  • Heteronuclear organogermanium compounds
  • Homonuclear organogermanium compounds
  • Molecular orbital methods

ASJC Scopus subject areas

  • General Chemistry


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