Article ID Journal Published Year Pages File Type
5383077 Chemical Physics Letters 2012 7 Pages PDF
Abstract
► Ab initio and DFT study of 1,4,6-trimethylnaphthalene (TMN) molecule is presented. ► The barrier heights to methyl group torsions are studied. ► The HOMO and LUMO stability is determined by π∗-σ∗ hyperconjugation. ► Frequencies, IR intensities, Raman activities, and assignments are presented. ► 1,4,6-TMN has higher conformational flexibility compared to naphthalene.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene
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