Tight optimization and an ultrafine pruned (99,590) grid. Highly accurate geometries, by using the convergence criterion with ).sub.2] derivatives using the GaussianĢ003 B.04 and Gaussian 2009 D01 package suites. Weįully optimized the geometries of all the Furthermore, the electron basis set 6-31G(d,p) was used. Optimize the geometries of the and five dimethylĭerivatives ).sub.2], as shown in Figureġ. In this study, hybrid density functional theory (DFT) withīecke's three-parameter hybrid method and the Lee-Yang-ParrĮxchange-correlation functional theory (B3LYP) were used to Also it is interesting to see theĮffect of the methyl substituents on the frontier orbitals, becauseĬarbon atoms have the same electronegativity in the substituents and the Structures of five derivatives with the same spin state, following the Accordingly, in this study weĭetermine the relative energies, electronic properties, and atomic Required in order to understand, in the point of energetics, why only Using B3LYP/6-31G(d,p), have been reported.
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However, to the best of our knowledge, no the first principleĬalculations of the full optimization of the five dimethylĭodecahedranes, ).sub.2] derivatives Negativity than carbon are not so different, but the HOMO and LUMO mapsįor five regioisomers are not similar, implying that different exohedralĬomplexes may undergo a distinct set of characteristic chemical Regioisomers with all substituents X which are higher electron Here the predominant electronic configurations of the (X = F, Cl, Br, or OH) at the level of B3LYP/6-31G(d,p) have beenĭetermined. Recently the relative energies, electronic properties, and atomic The level of molecular mechanics calculations, INDOĬalculations, and hybrid density functional B3LYP calculations The structures of dodecahedrane and its derivatives were studied at () dodecahedranes have been reported, yet. However, at present no 1,2-dimethyl () and 1,7-dimethyl Methyl dodecahedrane, 1,4-dimethyl (),ġ,6-dimethyl (), 1,16-dimethyl () dodecahedranes,Īnd trimethyl dodecahedrane have subsequently been reported. The H and C NMR spectra, as well as the X-ray Synthesis of dodecahedrane was confirmed by the single-peak nature of To the enumeration of substituted dodecahedrane isomers. Since then, the synthesis of methyl-substituted dodecahedrane was alsoĬonfirmed by X-ray analysis. Including two neighboring ethynyl groups in vacuum and inĪ dodecahedrane derivative, namely, the symmetricġ,16-dimethyl derivative, has been synthesized experimentally. Polarizabilities, the first hyperpolarizabilities forġ,2-diethynyldodecahedrane andĭiethynylmethanododecahedrane C Using the PBEO/cc-pVDZ quantum chemical method, dipole moments, Thermodynamically and kinetically pathways for these reactions. Reaction C + while endothermicĬharacters with high potential barrier heights for two reaction pathways Potential barrier indicate that the H-abstraction would dominate the Exothermic characters of H-abstraction with the lower (H-displacement and H-abstraction from ) showed thatĬ radical prefers H-abstraction from whileį-displacement is favorable for the reaction of C radical with + (X = H, F, Cl, and Br) based on two pathways Thiyl radical-promoted polycyclization to form dodecahedrane would beĭensity functional calculations of the reactions C radical Of alkyl radicals (R,, n = 1-4) added to By usingĭensity functional theory method, the structures and electronic states Furthermore, this strain could be removed Therefore, the fullerene would be highly reactive owing to , which contains twelve 5-membered rings (MRs) and zero 6-MRs. However, this rule cannot be satisfied for the smallest fullerene
The geometry of fullerenes obeys the isolated-pentagon rule. Retrieved from ĭedicated to Professor Roald Hoffmann on the occasion of his 80th APA style: Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study.Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study." Retrieved from
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