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Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane

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Abstract

We present a multistate complete active space second-order perturbation theory (MS-CASPT2) study of the low-lying valence excited states of a peralkylated tetrasilacyclopentane, c-(CH2Si4Me8) (1). The lowest-lying calculated valence excited states are located in the 37,400–50,500 cm−1 region, in perfect agreement with experimental observations, 38,600–50,000 cm−1. The MS-CASPT2 results provide a very good description of the nature, intensity, and position of the observed absorption bands, including the recently detected fourth electronic transition. The computational results have been used as a benchmark for evaluating a time-dependent density functional theory (TD-DFT) procedure suitable for calculations on longer oligosilanes.

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Authors and Affiliations

  1. Departament de Química Física, Universitat de València, Dr. Moliner 50, 46100, Burjassot (València), Spain

    Raül Crespo & Mari Carmen Piqueras

  2. Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO, 80309-0215, USA

    Josef Michl

Authors
  1. Raül Crespo
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  2. Mari Carmen Piqueras
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  3. Josef Michl
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Correspondence to Raül Crespo or Josef Michl.

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Contribution to the Fernando Bernardi Memorial Issue.

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Crespo, R., Piqueras, M.C. & Michl, J. Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane. Theor Chem Account 118, 81–87 (2007). https://doi.org/10.1007/s00214-007-0246-1

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  • DOI: https://doi.org/10.1007/s00214-007-0246-1

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