Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue ChemPhysChem Année : 2018

Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential

Résumé

On the grounds of a hybrid CCSD(T)/B3LYP/aug‐cc‐pVTZ anharmonic potential and the use of a variational and variational–perturbational methods, the IR spectra of 5‐bromo‐2,4‐pentadiynenitrile (BrC5N) is revisited in the mid‐infrared region up to 4500 cm−1. A position and intensity analysis of our theoretical results allow us to assign the fundamental bands together with their combinations and overtones, in the aforementioned range of frequencies. The main objective of this work is to give an “a priori” complete IR spectrum of BrC5N, which can be used as a guide for the low‐intensity bands in areas not completely studied so far.
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hal-01803795 , version 1 (30-05-2018)

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Citer

Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan. Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential. ChemPhysChem, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩. ⟨hal-01803795⟩
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