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Theoretical Investigation of the Infrared Spectrum of 5‐Bromo‐2,4‐pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential
Author(s) -
Dargelos Alain,
Karamanis Panaghiotis,
Pouchan Claude
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201701322
Subject(s) - anharmonicity , infrared , chemistry , infrared spectroscopy , a priori and a posteriori , position (finance) , range (aeronautics) , spectral line , spectrum (functional analysis) , atomic physics , physics , computational chemistry , molecular physics , quantum mechanics , materials science , philosophy , epistemology , finance , economics , composite material
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 (BrC 5 N) 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 BrC 5 N, which can be used as a guide for the low‐intensity bands in areas not completely studied so far.