Back to Search
Start Over
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
- Source :
- Journal of Molecular Modeling. 26
- Publication Year :
- 2020
- Publisher :
- Springer Science and Business Media LLC, 2020.
-
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.
- 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
Subjects
Details
- ISSN :
- 09485023 and 16102940
- Volume :
- 26
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Modeling
- Accession number :
- edsair.doi.dedup.....e44030fea96676fed5f19eb588b0a781