Back to Search
Start Over
Comparisons between crystallographic results and theoretical calculations on phenol molecules
- Source :
- Journal of Molecular Structure. 70:87-94
- Publication Year :
- 1981
- Publisher :
- Elsevier BV, 1981.
-
Abstract
- The internal angles in the benzene ring and the external C-C-O angles have been determined by the MNDO method for phenol, the three cresols and 4-nitrophenol. Despite the fact they are supposed to be related to the isolated molecules, the results are in very good agreement with crystal structure determinations.
Details
- ISSN :
- 00222860
- Volume :
- 70
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi...........01e35e626f39cd56fc4d4e4fde391e91