1. Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
- Author
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Aziz Aboulmouhajir, Karima Sadik, Said Byadi, and Mouhi Eddine Hachim
- Subjects
Materials science ,010304 chemical physics ,Organic Chemistry ,Hyperpolarizability ,010402 general chemistry ,01 natural sciences ,Molecular physics ,Catalysis ,0104 chemical sciences ,Computer Science Applications ,Inorganic Chemistry ,Computational Theory and Mathematics ,Polarizability ,0103 physical sciences ,Density functional theory ,Molecular orbital ,Physical and Theoretical Chemistry ,Ground state ,Conformational isomerism ,Basis set ,Natural bond orbital - 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.
- Published
- 2020