Regularities in Energies and Geometries of Biaryls: An ab Initio Electronic Structure Study
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (50) , 19333-19335
- https://doi.org/10.1021/jp961298b
Abstract
No abstract availableKeywords
This publication has 11 references indexed in Scilit:
- Energetics and Site Specificity of the Homolytic C−H Bond Cleavage in Benzenoid Hydrocarbons: An ab Initio Electronic Structure StudyJournal of the American Chemical Society, 1996
- The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)Theoretical Chemistry Accounts, 1995
- Hydrocarbon enthalpies of formation and ab initio calculationsChemical Physics Letters, 1995
- The C-H Bond Energy of BenzeneJournal of the American Chemical Society, 1995
- Three methods to measure RH bond energiesThe Journal of Physical Chemistry, 1994
- The Role of Biaryl Reactions in PAH and Soot FormationPublished by Springer Nature ,1994
- An investigation of the performance of a hybrid of Hartree-Fock and density functional theoryInternational Journal of Quantum Chemistry, 1992
- Structure and barrier of internal rotation of biphenyl derivatives in the gaseous stateJournal of Molecular Structure, 1985
- The proton affinity of ammonia. A theoretical determinationThe Journal of Physical Chemistry, 1980
- 858. The formation of aromatic hydrocarbons at high temperatures. Part IX. The pyrolysis of toluene, ethylbenzene, propylbenzene, and butylbenzeneJournal of the Chemical Society, 1960