Molecular Orbitals of NO, NO+, and NO-: A Computational Quantum Chemistry Experiment

Autor(es)

Orenha, Renato P. ^[1] ; Galembeck, Sergio E. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, FFCLRP, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Education; v. 91, n. 7, p. 1064-1069, JUL 2014.
• Citações Web of Science: 3

Resumo

This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO+, and NO-. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations and explore discrepancies from the experimental results, obtained from Internet databases. Next, they investigate how several properties change with increasing basis set and obtain reliable electronic energies by extrapolation to an infinite basis set. This experiment explores not only quantum chemistry calculations, but also the power of qualitative reasoning. Additionally, it also investigates the behavior of some properties with increasing basis set and the accurate energy calculations by the extrapolation to an infinite basis set. (AU)

• Processo FAPESP: 09/08712-4 - A ressonância em compostos com ligações múltiplas conjugadas
• Beneficiário: Renato Pereira Orenha
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica
• Processo FAPESP: 11/20351-7 - Estudo computacional de compostos rutênio-nitrosilo
• Beneficiário: Renato Pereira Orenha
• Modalidade de apoio: Bolsas no Brasil - Doutorado Direto
• Processo FAPESP: 08/02677-0 - Estudo computacional da interação entre inibidores não nucleosídeos da transcriptase reversa do vírus HIV-1 com aminoácidos do sítio inibitório
• Beneficiário: Sergio Emanuel Galembeck
• Modalidade de apoio: Auxílio à Pesquisa - Regular