Electronic structure and chemical bond in naphthalene and anthracene

Igor A. Fedorov, Yurii N. Zhuravlev, Victor P. Berveno
  • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry
  • DOI: 10.1039/c0cp02200d

Electronic structure and chemical bond in naphthalene and anthracene

What is it about?

Electronic structure and chemical bond in naphthalene and anthracene

Why is it important?

On the basis of ab initio calculations using the Grimme’06 scheme, the monoclinic phases of naphthalene and athracene molecular crystals have been studied. It has been established that when van der Waals radii are used, the calculated cohesive energy and the experimental values of enthalpy of sublimation are similar.

The following have contributed to this page: Igor Fedorov