Revisiting the negative dipole moment derivatives of HNgX molecules

Autor(es)

Richter, Wagner E. ^[1] ; Duarte, Leonardo J. ^[2] ; da Silva, Arnaldo F. ^[3] ; Bruns, Roy E. ^[2]

Afiliação do(s) autor(es)

^[1] Technol Fed Univ Parana, Dept Chem Engn, Rua Doutor Washington Subtil Chueire 330 Jardim C, BR-8401722 Ponta Grossa, PR - Brazil

^[2] Univ Estadual Campinas, Inst Chem, Campinas, SP - Brazil

^[3] Univ Nottingham, Sch Chem, Nottingham - England

• Tipo de documento: Artigo Científico
• Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 3 MAR 23 2020.
• Citações Web of Science: 0

Resumo

The negative dipole moment derivatives of the HNgX molecules (Ng=Ar,Kr \& x37e;X=F,Cl) are revisited in order to evaluate novel aspects arised through the decade after the original investigation by SAC McDowell. The present work also makes a double-parallel comparison between different models of analyzing vibrational band intensities: the CCFDF and CCTDP models, each of them obtained with CHELPG and QTAIM charges. The CHELPG charges are in better agreement with QTAIM charges than the CHELPG atomic dipoles with the respective QTAIM ones. Moreover, within the two models, the CCFDF and CCTDP parameters follow more closely our expected elementary chemical trends when obtained using QTAIM instead CHELPG charges. The differences are more pronounced for the CCFDF than for the CCTDP model, making the latter more suitable for interpretation of infrared intensities in terms of electronic structure parameters. It is preferred to handle QTAIM/CCTDP calculations whenever possible, but CHELPG/CCTDP is an option when the former is not feasible or available. (AU)

• Processo FAPESP: 18/08861-9 - Aplicação do modelo QTAIM / CCTDP e machine learning para a previsão de reatividades químicas
• Beneficiário: Roy Edward Bruns
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 18/24844-7 - Uso de tensores polares atômicos e parâmetros QCT para treinar um modelo de machine learning e prever constantes de Hammett
• Beneficiário: Leonardo José Duarte
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado Direto