Abstract:The role of the steric clash in the rotational energy barrier in CX 3 CX 3 (X=H, CH 3 , F), propane, and butane compounds was studied using the NCI method and QTAIM approach. We found that the values of the repulsive density integral of NCI agrees with the traditional chemical steric model, as it increases with the size of the substituent. However, not in every case studied here, was the steric clash identified as the origin of the energy barrier. In the ethane case we note the absence of repulsive and attract… Show more
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