| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Density Functional Theory Study of the Conformational Space of Phenyl Benzoate,a Common Fragment in Many Mesogenic Molecules
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - The complete conformational space of phenyl benzoate (three coupled rotors) has been studied by B3LYPdensity functional theory (DFT) at the 6-31+G* basis set level. The overall quality of the DFT results hasbeen checked via Möller−Plesset second-order perturbation theory (MP2) calculations performed on a fewsignificant molecular geometries. Contrary to the general belief, we have found that rotation around the C(O)−O bond is not more restricted than rotation around the C(O)−C bond. We have commented on thelocation and magnitude of the molecular dipole moment and their dependence on conformation. The energydata have been fitted through an expression containing a Fourier expansion plus a Lennard-Jones term, suitableto be used in computer simulations or to assist analysis of experimental data.
|
| article type
| |
| is part of this journal
| |
