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

Journal of Molecular Modeling
Mouhi Eddine HachimAziz Aboulmouhajir

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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Citations

Mar 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexis Antoinette Ann DelgadoElfi Kraka
Mar 16, 2021·Journal of Biomolecular Structure & Dynamics·Mouhi Eddine HachimMy Youssef Ait Itto
Jun 2, 2021·Journal of Biomolecular Structure & Dynamics·Petar M Mitrasinovic

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