Journal of Computational Chemistry · 1985 · 47 citations · 61 references
Natural SciencesChemistryPhysicsComputational ChemistryCrystal StructureMolecular PhysicsAb Initio MethodsEnergy MinimizationMolecular ModelingMolecular Orbital TheoryMolecular StructureMolecular SymmetryAb Initio CalculationsAb Initio Molecular CalculationsComputational Geometry Of MoleculesConformational OptimizationMolecular Conformation PredictionMolecular Geometry OptimizationMolecular Structure DeterminationTorsional Angle Analysis
Abstract The complete molecular structure of biphenyl, characterized by 12 independent parameters, has been derived by ab initio gradient techniques using a STO ‐3G basis set for coplanar, perpendicular, and minimum energy conformations with the constraint of planar phenyl ring units and a C 2 symmetry axis along the CC interring bond. The minimum torsional angle obtained was ϕ = 38.63° with torsional energy barriers of 8.59 and 10.04 kJ/mol for ϕ = 0° and ϕ = 90°, respectively.
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The crystal and molecular structure of biphenyl
A. Hargreaves, S. H. Rizvi · Acta Crystallographica · 1962 · 526 citations