Computational study of [2,2]cyclophanes

• Grant number: 13/19596-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2013
• End date: November 30, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Mateus Grecco Manfré
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

The aim of this project is to explore the vibrational spectra, the energetics and the electronic structure of [2,2]cyclophanes. Initially, the non-substituted compounds will be studied. After that, the effect of donor and acceptor substituents in the decks and in the bridges will be studied. There are also the possibility of the study of several measures of aromaticity, and its treatment by neural networks.