Molecular structure and vibrational spectra of iodotrimethylgermane (GeIMe3) by theory and experiment

Maria L. Roldan, Silvia A. Brandan, Sarah L. Masters, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, Aida Ben Altabef

Research output: Contribution to journalArticlepeer-review

Abstract

The geometry of iodotrimethylgermane has been determined by experimental and computational methods. Fourier transform infrared spectra have been recorded over a range of temperatures along with the Raman spectrum to obtain comprehensive vibrational data for the fundamental modes. The stretching, rocking, and deformation bands of the methyl groups have been resolved into their components with the aid of low-temperature infrared spectroscopy using Fourier self-deconvolution and curve-fitting methods. The optimized geometries and vibrational harmonic frequencies were calculated by density functional theory methods employing Pople-type basis sets, as well as those with descriptions for an effective core potential describing both germanium and iodine atoms. A scaled quantum mechanical analysis was carried out to yield the best set of harmonic force constants and obtain a transferable set of scale factors that can be applied to the (CH3)3GeX (X = H, Cl, Br, I) series.

Original languageEnglish
Pages (from-to)7200-7210
Number of pages11
JournalThe Journal of Physical Chemistry A
Volume111
Publication statusPublished - 2007

Keywords

  • FOURIER SELF-DECONVOLUTION
  • PHASE ELECTRON-DIFFRACTION
  • CRYSTALLINE PHASES
  • STRETCHING REGION
  • INFRARED-SPECTRA
  • FORCE-FIELDS
  • AB-INITIO
  • DERIVATIVES
  • SETS

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