Structural and chemical characteristics of model molecular fragments of petroleum asphaltenes

Petroleum Chemistry, July 2012, Volume 52, Issue 4, pp 267-271
Structural and chemical characteristics of model molecular fragments of petroleum asphaltenes
S. A. Shutkova, M. Yu. Dolomatov, S. V. Dezortsev
Abstract
Reports calculation of chemical structure parameters by the RHF/6-31G** ab initio method for model polycyclic molecular fragments of petroleum asphaltenes. Researchers observed a nonplanar character of the planes with the dihedral angle α between the planes of the aromatic and naphthenic moieties in the range of 154°–164° has been for these entities. They show that the stacking of polycyclic structures is facilitated by the possibility of donor-acceptor interactions.
Full Text Source (Subscription or Fee): http://link.springer.com/article/10.1134%2FS0965544112040081?LI=true