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Theoretical Aspects of Organoselenium Chemistry

Organic Selenium and Tellurium Compounds (2012)

  1. Raghavan B. Sunoj

Published Online: 15 JUL 2011

DOI: 10.1002/9780470682531.pat0565

Patai's Chemistry of Functional Groups

Patai's Chemistry of Functional Groups

How to Cite

Sunoj, R. B. 2011. Theoretical Aspects of Organoselenium Chemistry. Patai's Chemistry of Functional Groups. .

Author Information

  1. Indian Institute of Technology Bombay, Department of Chemistry, Mumbai, India

Publication History

  1. Published Online: 15 JUL 2011


The chapter offers an overview of the applications of theoretical methods in the area of organoselenium chemistry. In recent years, the availability of reliable basis sets and computational methods, especially the emergence of density functional methods, have enabled studies on increasingly complex chemical problems. A plethora of such problems in organoselenium chemistry and interesting insights on structure, properties, and reactions derived by using computational methods constitute the contents of this chapter. The types of situations described range from exotic briefly lived intermediates to structural and electronic features of stable and crystalline molecules. Properties such as nuclear magnetic resonance chemical shift and the comparison between computed and experimental quantities have been provided extensively. A number of reactions of selenium compounds with emphasis on biologically significant reactions have been highlighted. In particular, computational studies on glutathione peroxidate activity of selenium compounds have been elaborated. The electronic origins of inter- and intra-molecular nonbonding interactions in organoselenium compounds and an illustration of how theoretical methods have been vital in quantifying such weak interactions have been provided.


  • organoselenium compounds;
  • ab initio calculations;
  • density functional theory calculations;
  • gauge independent atomic orbital method;
  • nmr chemical shifts;
  • aromaticity;
  • selenophene;
  • intermolecular nonbonding interactions;
  • intramolecular nonbonding interactions;
  • quantification of nonbonding interactions;
  • glutathione peroxidase;
  • activity of ebselen;
  • pericyclic reactions;
  • radical cations;
  • selenium clusters