Computational study on reactivity of cyclic organometallic dienes containing silicon, germanium and tin

Davor Margetić; Mirjana Eckert-Maksić

doi:10.1039/B515810A

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Computational study on reactivity of cyclic organometallic dienes containing silicon, germanium and tin†

Davor Margetić*^a and Mirjana Eckert-Maksić*^a

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* Corresponding authors

^a Laboratory for Physical Organic Chemistry, Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička c. 54, Zagreb, Croatia
E-mail: mmaksic@emma.irb.hr; margetid@emma.irb.hr
Fax: +385 1 4680 195
Tel: +385 1 4561 008

Abstract

Results of DFT (B3LYP/LANL2DZ) quantum-chemical study of reactivity of penta- and hexacyclic metalloles (Si, Ge and Sn) in Diels–Alder cycloaddition reactions are described. It was found that computational method employed correctly predicted the experimentally observed stereochemical outcome of the related reactions, which are governed by steric interactions in the transition states.

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Supplementary files

B3LYP/LANL2DZ calculated electronic energies for all reactants and products studied in this work (Tables S1–S3), results of single point B3LYP/LANL2DZ*//B3LYP/LANL2DZ and B3LYP/LANL2DZ* are given in Tables S4 and S5 and Tables S6 and S7, as well as the results of the relevant AM1 calculations (Table S8), results of reaction energies (Table S9), FMO energies (Table S10), quantum of charge transfer (Table S11) and comparison of the B3LYP/LANL2DZ and AM1 calculated forming bond lengths in all transition structures (Table S12) PDF (193K)

Article information

DOI: https://doi.org/10.1039/B515810A
Article type: Paper
Submitted: 08 Nov 2005
Accepted: 12 Jun 2006
First published: 05 Jul 2006

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New J. Chem., 2006,30, 1149-1154

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Computational study on reactivity of cyclic organometallic dienes containing silicon, germanium and tin

D. Margetić and M. Eckert-Maksić, New J. Chem., 2006, 30, 1149 DOI: 10.1039/B515810A

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New Journal of Chemistry

Computational study on reactivity of cyclic organometallic dienes containing silicon, germanium and tin†

Abstract

Supplementary files

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Computational study on reactivity of cyclic organometallic dienes containing silicon, germanium and tin

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