Structure by theory and experiment: One nationality, two languages

S L Hinchley, D A Wann, D W H Rankin

Research output: Contribution to journalArticlepeer-review

Abstract

The determination of structure in the gas phase is an important technique for obtaining accurate structural information for molecules, free from intermolecular interactions that could affect solid-state structures. For large asymmetric molecules, obtaining the full gas-phase structure using experimental data alone is virtually impossible in most cases. The utilisation of theoretical methods in the determination of the experimental molecular structure has allowed many more molecules to be studied, revealing important structural information. This information can be used by theoreticians to develop their methods further, and so both experimentalists and theoreticians benefit. This article describes the development of these methods and uses some examples to demonstrate their importance. These include the determination of the gaseous molecular structures of ferrocene and isopropylferrocene, and of the bis[bis(trimethylsilyl)methyl]phoshido radical, for which Density Functional Theory is realistically the only theoretical method available to aid the determination of the gas-phase structure.

Original languageEnglish
Pages (from-to)878-884
Number of pages7
JournalInternational journal of quantum chemistry
Volume101
DOIs
Publication statusPublished - 2005

Keywords

  • gas electron diffraction (GED)
  • ab initio
  • density functional theory
  • SARACEN
  • DYNAMITE
  • MOLECULAR-STRUCTURE
  • GAS-PHASE
  • FERROCENE
  • RADICALS
  • BOX

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