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Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene.

Baker J, Wolinski K - J Mol Model (2010)

Bottom Line: The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol(-1) higher in energy than the starting material.Each new structure was characterized as a minimum by vibrational analysis.Despite their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively.

View Article: PubMed Central - PubMed

Affiliation: Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, AR 72703, USA. baker@pqs-chem.com

ABSTRACT
Following on from our recent enforced geometry optimization (EGO) investigation of isomerization in cis-stilbene (J Comput Chem, in press) we report the discovery of two interesting new, symmetrical "fused sandwich" isomers of both cis-stilbene and the related cis-azobenzene. The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol(-1) higher in energy than the starting material. Each new structure was characterized as a minimum by vibrational analysis. Despite their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively.

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Transition states for decomposition of the new Cs and C2v isomers of C14H12 and C12H10N2, respectively, together with arrows showing the motion of the atoms in the imaginary vibrational mode
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Fig3: Transition states for decomposition of the new Cs and C2v isomers of C14H12 and C12H10N2, respectively, together with arrows showing the motion of the atoms in the imaginary vibrational mode

Mentions: We have located C1 structures which appear to be transition states for decomposition of the Cs and C2v isomers, respectively, back to either cis-stilbene or cis-azobenzene. These are depicted in Fig. 3, together with arrows showing the motion of the atoms in the imaginary vibrational mode.Fig. 3


Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene.

Baker J, Wolinski K - J Mol Model (2010)

Transition states for decomposition of the new Cs and C2v isomers of C14H12 and C12H10N2, respectively, together with arrows showing the motion of the atoms in the imaginary vibrational mode
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC3102204&req=5

Fig3: Transition states for decomposition of the new Cs and C2v isomers of C14H12 and C12H10N2, respectively, together with arrows showing the motion of the atoms in the imaginary vibrational mode
Mentions: We have located C1 structures which appear to be transition states for decomposition of the Cs and C2v isomers, respectively, back to either cis-stilbene or cis-azobenzene. These are depicted in Fig. 3, together with arrows showing the motion of the atoms in the imaginary vibrational mode.Fig. 3

Bottom Line: The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol(-1) higher in energy than the starting material.Each new structure was characterized as a minimum by vibrational analysis.Despite their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively.

View Article: PubMed Central - PubMed

Affiliation: Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, AR 72703, USA. baker@pqs-chem.com

ABSTRACT
Following on from our recent enforced geometry optimization (EGO) investigation of isomerization in cis-stilbene (J Comput Chem, in press) we report the discovery of two interesting new, symmetrical "fused sandwich" isomers of both cis-stilbene and the related cis-azobenzene. The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol(-1) higher in energy than the starting material. Each new structure was characterized as a minimum by vibrational analysis. Despite their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively.

Show MeSH