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1.
Ivan Gutman Sabina Gojak Niko Radulovi? Boris Furtula 《Monatshefte für Chemie / Chemical Monthly》2006,46(2):277-284
In a recent work it was demonstrated that in linear hexagonal chains the distribution of π-electrons into rings (as computed
by means of the Randić–Balaban method) is uniform, irrespective of the nature of the terminal fragments. We now establish that an analogous, yet somewhat
more complex, uniformity in the π-electron distribution exists also in double linear hexagonal chains, as well as in some
other benzenoid systems. 相似文献
2.
Simulations in lattices of size 1003 at the critical point of the three-dimensional Glauber kinetic Ising model indicate that the 1935 Becker-Doring equation no longer works there: The growth rates decay in time. These conclusions confirm those in two dimensions. 相似文献
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Ivan Gutman Sabina Gojak Niko Radulović Boris Furtula 《Monatshefte für Chemie / Chemical Monthly》2006,137(3):277-284
Summary. In a recent work it was demonstrated that in linear hexagonal chains the distribution of π-electrons into rings (as computed
by means of the Randić–Balaban method) is uniform, irrespective of the nature of the terminal fragments. We now establish that an analogous, yet somewhat
more complex, uniformity in the π-electron distribution exists also in double linear hexagonal chains, as well as in some
other benzenoid systems. 相似文献
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8.
Robert G. Behrens 《Journal of organometallic chemistry》1976,121(3):C63-C65
The results of low temperature heat capacity studies on Mn2(CO)10(s) and Re2(CO)10(s) are compared with literature reports. It is shown that the values of vaporization enthalpies and entropies correspond with those of the low temperature stable phase. 相似文献
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10.
Kevin J. Sheehy Lorraine M. Bateman Niko T. Flosbach Martin Breugst Peter A. Byrne 《Chemical science》2020,11(35):9630
The preferred site of alkylation of diazine N-oxides by representative hard and soft alkylating agents was established conclusively using the 1H–15N HMBC NMR technique in combination with other NMR spectroscopic methods. Alkylation of pyrazine N-oxides (1 and 2) occurs preferentially on nitrogen regardless of the alkylating agent employed, while O-methylation of pyrimidine N-oxide (3) is favoured in its reaction with MeOTf. As these outcomes cannot be explained in the context of the hard/soft acid/base (HSAB) principle, we have instead turned to Marcus theory to rationalise these results. Marcus intrinsic barriers (ΔG‡0) and ΔrG° values were calculated at the DLPNO-CCSD(T)/def2-TZVPPD/SMD//M06-2X-D3/6-311+G(d,p)/SMD level of theory for methylation reactions of 1 and 3 by MeI and MeOTf, and used to derive Gibbs energies of activation (ΔG‡) for the processes of N- and O-methylation, respectively. These values, as well as those derived directly from the DFT calculations, closely reproduce the observed experimental N- vs. O-alkylation selectivities for methylation reactions of 1 and 3, indicating that Marcus theory can be used in a semi-quantitative manner to understand how the activation barriers for these reactions are constructed. It was found that N-alkylation of 1 is favoured due to the dominant contribution of ΔrG° to the activation barrier in this case, while O-alkylation of 3 is favoured due to the dominant contribution of the intrinsic barrier (ΔG‡0) for this process. These results are of profound significance in understanding the outcomes of reactions of ambident reactants in general.Marcus theory enables rationalisation and quantification of selectivities in reactions of ambident nucleophiles for which the HSAB principle cannot operate. 相似文献