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|Title: ||Origin of methyl torsional potential barrier - an overview|
|Authors: ||KUNDU, T|
|Keywords: ||nonrigid aromatic-molecules|
|Issue Date: ||2002|
|Publisher: ||INDIAN ACADEMY SCIENCES|
|Citation: ||PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES,114(6)623-638|
|Abstract: ||ddThis paper presents the evolution of views on methyl internal rotation potential barrier. Various mechanisms proposed for the origin of torsional barrier in ethane have been reviewed. Inadequacy of one dimensional description of internal rotation has been highlighted in small methyl conjugated molecules in the light of its multidimensional nature. The effect of skeletal flexing on the picture of barrier formation by dissecting the barrier energy into potential type, virial type and symmetry type is described. The role of is and 6 electrons at different stages of molecular flexing is discussed. The analysis identifies the dominant contributions to barrier origin as is pi-bonding changes during rigid rotation and sigma-bonding changes resulting from bond lengthening during methyl group rotation. The contribution. of lone pair electrons in determining the preferred structure of the methyl group in imine compounds such as 1-methyl 2-(1H)-pyridinimine is presented.|
|Appears in Collections:||Proceedings papers|
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