Vibrational espectroscopy: conformational analysis and orbital interactions

• Grant number: 09/16987-3
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2010
• End date: January 31, 2012
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Roberto Rittner Neto
• Grantee: Roberto Rittner Neto
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

This project is composed of some sub-projects, which will be performed by my studenst and by the students of Prof. Dr. Cláudio Francisco Tormena, Ernani Abicht Basso, Bárbara Fiorin and Nelci Fenalti Höehr, who will also use the infrared spectremeter at my laboratory, since they do not have such equipment with the facilities requested. These sub-projects are related to conformational analysis and structural properties of compounds of mesoionic type, or involving hydrogen bonds, and mostly orbital interactions. which will be estimated from theoretical calculations and may be responsible for conformer stabilities and for the observation of unexpected structures. The results, whenever possible or necessary will be compared to NMR data and theoretical calcultions. These calculations will be performed using ab initio methods at MP2 level ans also using the density functional theory (DFT), with several basis sets and applying the energy zero-point corrections (ZPE), which are available in the Gaussian-03 package. The sub-projects are detailed along the Project. (AU)