Theoretical strain energy

On the theoretical side, theoretical strain energies (TSEs) of cyclic (AH2) species are usually obtained122 as the energy change for the appropriate homo-desmotic reaction... 

Table 3.27. Symmetry, bond lengths Raa and Rah, bond angle 6 hah and theoretical strain energy (TSE) for small cyclic alkanes (A = C) and silanes (A = Si), with corresponding geometrical variablesT of acyclic (C2V) propane and...

Theoretical studies indicate that for dt < 2 nm the effect of strain energy exceeds that of the room temperature thermal energy, so that it is only at small nanotube diameters that the strain energy associated with nanotube... 

Benzocyclopropene is an intriguing example in which the electronic structure of benzene is greatly perturbed by the fusion of the smallest alicyclic ring, cyclopropene, to the aromatic system. Benzocyclopropene thus arouses theoretical interest and the high strain energy (approximately 68 kcal./mole)3 associated with the compound suggests unusual chemical reactivity. A review article has recently appeared.4... 

Although a honeycomb lattice theoretically consists of sp2 atoms, the carbon s ability to represent intermediate states of hybridization leads to another kind of defect to counterbalance the strain energy induced by high curvature. This so-called rehybridization results in a higher n-character of the C-C bonds [24]. Furthermore, local sp3 hybridization can be induced though chemical treatment, such as after thermal elimination of functional groups. 

All these methods have found applications in theoretical considerations of numerous problems more or less directly related to solvent extraction. The MM calculated structures and strain energies of cobalt(III) amino acid complexes have been related to the experimental distribution of isomers, their thermodynamic stability, and some kinetic data connected with transition state energies [15]. The influence of steric strain upon chelate stability, the preference of metal ions for ligands forming five- and six-membered chelate rings, the conformational isomerism of macrocyclic ligands, and the size-match selectivity were analyzed [16] as well as the relation between ligand structures, coordination stereochemistry, and the thermodynamic properties of TM complexes [17]. 

The quantity Oc is called the theoretical cleavage strength (we will use the terms fracture and cleavage interchangeably here) and it is the maximum stress required to separate, or cleave, the planes. Since cleavage occurs at an interplanar separation of X = k 12, the work per unit area required to separate planes, also known as the strain energy, is the area under the curve in Figure 5.37 up to that point,... 

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