In Situ Calculation of the Rotation Barriers of the Methyl Groups of Tribromomesitylene Crystals: Theory Meets Experiment
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DOI: 10.3390/cryst14060563
Abstract: The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of the three Me groups of TBM are found to be high and… read more here.
Keywords: situ calculation; rotation; rotation barriers; methyl groups ... See more keywords
“Noncovalent Interaction”: A Chemical Misnomer That Inhibits Proper Understanding of Hydrogen Bonding, Rotation Barriers, and Other Topics
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DOI: 10.3390/molecules28093776
Abstract: We discuss the problematic terminology of “noncovalent interactions” as commonly applied to hydrogen bonds, rotation barriers, steric repulsions, and other stereoelectronic phenomena. Although categorization as “noncovalent” seems to justify classical-type pedagogical rationalizations, we show that… read more here.
Keywords: rotation barriers; noncovalent interaction; interaction chemical;