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Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane

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Abstract

The conformational stability and internal rotation barriers, HOMO-LUMO gap and related properties, molecular static polarizability and hyperpolarizability parameters, and the NBO delocalization energies associated with the internal charge transfer (ICT) of 2.2.3-trimethylpentane in the ground state were carried out taking into account the long range dispersion correction through CAM-B3LYP and WB97XD levels at aug-cc-pvtz basis set. The six lowest conformations were differentiated by a deep and multiple spectroscopic investigation. The ultraviolet-visible (UV-Vis) absorption bands are assigned using molecular orbital data obtained by TD-WB97XD/aug-cc-pvtz calculations, and carbon 13C NMR signal peaks have been assigned using GIAO-WB97XD/aug-cc-pvtz method. In addition, the normal mode calculations of the most and less stable conformers using a scaled force field in terms of non-redundant local symmetry coordinates have been confronted to the experimental vibrational spectra temperature dependency.

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Authors and Affiliations

  1. Team of Molecular Modelling and Spectroscopy, Sciences Faculty, University of Chouaib Doukkali, El Jadida, Morocco

    Mouhi Eddine Hachim, Karima Sadik & Aziz Aboulmouhajir

  2. Organic synthesis, Extraction and Valorization laboratory, Team of Extraction, Spectroscopy and Valorization, Sciences Faculty of Ain Chock, University of Hassan II, Casablanca, Morocco

    Said Byadi & Aziz Aboulmouhajir

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  1. Mouhi Eddine Hachim
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Correspondence to Aziz Aboulmouhajir.

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Hachim, M.E., Sadik, K., Byadi, S. et al. Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane. J Mol Model 26, 168 (2020). https://doi.org/10.1007/s00894-020-04430-4

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