Conformational Analysis of Macromolecules. II. The Rotational Isomeric States of the Normal Hydrocarbons

作者: Roy A. Scott , Harold A. Scheraga

DOI: 10.1063/1.1727180

关键词: Valence (chemistry)Bond lengthPotential energyMacromoleculeCrystallographyMolecular physicsDihedral angleChemistrySingle bondTetrahedronMolecule

摘要: The conformational potential energy of the normal hydrocarbon molecules is considered to be a function dihedral angles internal rotation about carbon—carbon single bonds, bond lengths and valence being held fixed. equation contains terms two kinds, sum over torsional or internal‐rotation terms, one for each bond, which are attributed exchange interactions electrons in bonds adjacent occurs, all pairwise nonbonded between atoms molecule. dependent on choice fixed angles, but term reduces form ½U0(1+cos3ωi) when selected tetrahedral. nonbonded‐interaction represented by Lennard‐Jones ``6–12'' functions, Uij=(dij/rij12) − (eij/rij6), parameters eij calculated from Slater—Kirk...

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