Electronic states of 5-Chloro-Uracil

• Grant number: 17/20373-7
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2017
• End date: November 30, 2018
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Ely Giancoli Ferreira de Miranda
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

The Proposal addresses the 5-Chloro-Uracil (5-ClU) molecule using quantum electronic structure methods, motivated by the study of radiosensitizing molecules with potential use in cancer therapy. The overall goal is to introduce the student to electronic structure methods, exploring the ground and excited states of neutral and anionic 5-ClU. The study will consider the molecule in gas and condensed phase, employing implicit solvation in the latter case. (AU)