The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations
Viana, Marco A. A., Araújo, Regiane C. M. U., Neto, José A. Maia, Chame, Henrique C., Pereira, Arquimedes M., Oliveira, Boaz G.
Published in Journal of molecular modeling (01.04.2017)
Published in Journal of molecular modeling (01.04.2017)
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Journal Article
The interaction strengths and spectroscopy parameters of the C 2 H 2 ∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations
Viana, Marco A A, Araújo, Regiane C M U, Neto, José A Maia, Chame, Henrique C, Pereira, Arquimedes M, Oliveira, Boaz G
Published in Journal of molecular modeling (01.04.2017)
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Published in Journal of molecular modeling (01.04.2017)
Journal Article
Theoretical calculations of the substituent effect on molecular properties of the RCNHF hydrogen-bonded complexes with R = NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2
Castro, Tarsila G, Araujo, Regiane C M U, Braga, Claudia F, Silva, Liana S, Pereira, Arquimedes M, Lopes, Kelson C, Carvalho, Antonio B, Ventura, Elizete, do Monte, Silmar A, Santana, Otavio L, Ramos, Mozart N
Published in Vibrational spectroscopy (18.03.2009)
Published in Vibrational spectroscopy (18.03.2009)
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Journal Article
Theoretical calculations of the substituent effect on molecular properties of the RCN⋯HF hydrogen-bonded complexes with R=NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2
Castro, Tarsila G., Araújo, Regiane C.M.U., Braga, Claudia F., Silva, Liana S., Pereira, Arquimedes M., Lopes, Kelson C., Carvalho, Antônio B., Ventura, Elizete, do Monte, Silmar A., Santana, Otávio L., Ramos, Mozart N.
Published in Vibrational spectroscopy (01.03.2009)
Published in Vibrational spectroscopy (01.03.2009)
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Journal Article
Theoretical calculations of the substituent effect on molecular properties of the R C N⋯H F hydrogen-bonded complexes with R = NH 2, CH 3O, CH 3, OH, SH, H, Cl, F, CF 3, CN and NO 2
Castro, Tarsila G., Araújo, Regiane C.M.U., Braga, Claudia F., Silva, Liana S., Pereira, Arquimedes M., Lopes, Kelson C., Carvalho, Antônio B., Ventura, Elizete, do Monte, Silmar A., Santana, Otávio L., Ramos, Mozart N.
Published in Vibrational spectroscopy (2009)
Published in Vibrational spectroscopy (2009)
Get full text
Journal Article