TY - JOUR
T1 - The origin of the auxetic effect in prismanes
T2 - bowtie structure and the mechanical properties of biprismanes.
AU - Pour, Nir
AU - Altus, Eli
AU - Basch, Harold
AU - Hoz, Shmaryahu
PY - 2009/3/5
Y1 - 2009/3/5
N2 - Prismanes have been shown to exhibit negative Poisson's ratio (auxetic behavior) for their internal rings and normal Poisson's behavior for the terminal rings. Various [3], [4], [5], and [6] biprismanes were studied by using quantum mechanical ab initio calculations. The unusual mechanical behavior of prismanes upon stretching was traced to the relaxation of geometrical distortion existing in the ground state. The increase of the Poissonic effect on the ring size correlates well with the Thorpe-Ingold effect. In biprismanes where the CH units in the external rings are replaced by nitrogen, the effect is accentuated. Substitution of the hydrogens by fluorine atoms markedly reduces the effect, this being an interesting example of substituent effect on mechanical properties. This effect is attenuated in longer prismanes.
AB - Prismanes have been shown to exhibit negative Poisson's ratio (auxetic behavior) for their internal rings and normal Poisson's behavior for the terminal rings. Various [3], [4], [5], and [6] biprismanes were studied by using quantum mechanical ab initio calculations. The unusual mechanical behavior of prismanes upon stretching was traced to the relaxation of geometrical distortion existing in the ground state. The increase of the Poissonic effect on the ring size correlates well with the Thorpe-Ingold effect. In biprismanes where the CH units in the external rings are replaced by nitrogen, the effect is accentuated. Substitution of the hydrogens by fluorine atoms markedly reduces the effect, this being an interesting example of substituent effect on mechanical properties. This effect is attenuated in longer prismanes.
UR - http://www.scopus.com/inward/record.url?scp=65249168721&partnerID=8YFLogxK
U2 - 10.1021/jp809791j
DO - 10.1021/jp809791j
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AN - SCOPUS:65249168721
SN - 1932-7447
VL - 113
SP - 3467
EP - 3470
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 9
ER -