The partition function of free internal rotation. Combined direct and transformed expressions numerical study

Solid and circular cone angles and ligand profiles have been calculated for some sulfoxides, showing that S-bonded ligands are markedly bulkier than 0-bonded ligands. An application of the cone angles to complexes of Ru" and Ruii' showed that the bonding mode of sulfoxides appears to be the result of a balance between electronic and steric effects. The complex mer-[RuCl,(dpso),] (dpso = Ph,SO) has been synthesized and structurally characterized: triclinic, space group P i , Z = 2 with a = 10.315(3), b = 13.093(4), c = 15.692(5) A, a = 102.98(2), p = 106.79(1), y = 102.17(2)". TWO of the three sulfoxides are 0and one is S-bonded. One dpso-0 is trans to dpso-S, while the other is trans to CI. The co-ordination bond distances are consistent with the trans-influence order 0 < CI < S. Strain-energy and conformational-entropy terms of three isomers of mer-[RuCl,(dpso),] have been evaluated through molecular mechanics calculations. The energy difference of 7.6 kcal mol-' between the characterized complex and the linkage isomer with two trans dpso-S ligands indicates that the isomer isolated is probably favoured thermodynamically and suggests that the interligand steric interactions play an important role in the isomer stability.

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Partition functions and densities of states for butane and pentane

Gang¹,

Pilling²,

Robertson³

1996

Faraday Trans.

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The thermodynamic functions S and C , of butane and pentane are calculated and compared with the experimental data. Internal rotation and its coupling to external rotation is treated within the approximation of classical mechanics. The density of states for the combined internal and external rotation is derived from the partition function by inverse Laplace transformation and the total density of states is obtained by convolution with the vibrational density of states, calculated by direct count.

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The partition function of free internal rotation. Combined direct and transformed expressions numerical study

Cited by 3 publications

References 6 publications

On the translational internal energy of a particle in a small box

On the translational internal energy of a particle in a small box

Steric properties of sulfoxide ligands. Synthesis and crystal structure of mer-[RuCl3(Ph2So)3]

Partition functions and densities of states for butane and pentane

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