Nano Science and Technology Institute
Nanotech 2010 Vol. 2
Nanotech 2010 Vol. 2
Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Chapter 10: Computational Methods, Simulation & Software Tools

Ozonolysis of Indigo: A ab initio study

Authors:E. Ortiz, H.E. Solís Correa, V. Uc
Affilation:Universidad Autonoma Metropolitana Azcapotzalco, MX
Pages:637 - 641
Keywords:indigo, ozone, dye
Abstract:The theoretical investigation of the electronic structure calculations of the indigo have been performed with the system of programs Gaussian03, all geometries have been fully optimized with MP2 method using a 3-21G** basis set. These calculations showed that low reactivity can be attributed to its highly stability. The intramolecular hydrogen bridges between amino and carbonyl took the nucleophilic and electrophilic attacks position. This intramolecular interaction was analyzed following the Bader’s atoms in molecules model. In the dimer formation, hydrogen bridges between amino and carbonyl, became intermolecular. Calculations for HOMO and LUMO orbitals indicated that the preferential attack positions are carbons 1, 3 and 6 energy values of indigo – OH interactions confirm that carbon 1 is the likeliest.
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