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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

A quantum theory atoms in molecules investigation of Lewis base protonation

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Autor(es):
da Silva, Natieli Alves ; Terrabuio, Luiz Alberto ; Andrade Haiduke, Roberto Luiz
Número total de Autores: 3
Tipo de documento: Artigo Científico
Fonte: International Journal of Quantum Chemistry; v. 117, n. 3, p. 197-207, FEB 2017.
Citações Web of Science: 1
Resumo

This investigation uses atomic properties derived from the quantum theory of atoms in molecules formalism to rationalize the infrared intensity of the stretching vibration that arises as a Lewis base (B) is protonated (B-H mode). Moreover, the interacting quantum atom (IQA) partition is employed to evaluate the energetics of protonation. All calculations are performed at the CCSD/cc-pVQZ level except by the IQA analysis, which is carried out by means of the B3LYP/cc-pVQZ//CCSD/cc-pVQZ treatment. First, an efficiency scale is established for Lewis bases in terms of the electronic charge transfer potential. Next, this study shows that the intensity of the B-H stretching depends mostly on the electronic charge amount transferred to the proton. Thus, intensity data provide empirical assessment of Lewis base charge transfer efficiency. Finally, the group separation observed during correlation of proton affinities and electronic charge transfer potential is explained by the interaction energy between fragments of the protonated system. (AU)

Processo FAPESP: 14/23714-1 - Cálculos relativísticos de estrutura eletrônica para avaliação de novos conjuntos de funções de base sem prolapso variacional
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular