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101.
The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol. 相似文献
102.
O. V. Sizova E. P. Sokolova V. I. Baranovskii D. A. Rozmanov O. A. Tomashenko 《Journal of Structural Chemistry》2004,45(5):762-770
Ab initio MP2 calculations with several basis sets proved the existence of a stable benzonitrile dimer with a planar structure and a short contact between the H atom of one molecule and the N atom of another. The structure is greatly stabilized by attraction between the neighboring oppositely directed dipoles and donor-acceptor interaction between the orbital of the lone electron pair of the N′ atom and the vacant antibonding orbital localized on the C-H bond.Original Russian Text Copyright © 2004 by O. V. Sizova, E. P. Sokolova, V. I. Baranovskii, D. A. Rozmanov, and O. A. Tomashenko__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 807–815, September–October, 2004. 相似文献
103.
Zhaohui Wang 《Thermochimica Acta》2004,414(1):31-33
Microcalorimetric measurements of excess molar enthalpies, at 298.15 K, are reported for the four binary systems formed by mixing 1-hexene with the cycloalkanes: cyclohexane and methylcyclohexane, and with the aromatic hydrocarcons: benzene and toluene. Smooth Redlich-Kister representations of the results are presented. It was found that the Liebermann-Fried model also provided good representations of the results. 相似文献
104.
105.
Most of the methods used in the ARCH literature for selecting the appropriate model are based on evaluating the ability of the models to describe the data. An alternative model selection approach is examined based on the evaluation of the predictability of the models in terms of standardized prediction errors. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
106.
We present the procedure of exactly solving the Izergin–Korepin model with open boundary conditions by using the algebraic Bethe ansatz, which include constructing the multi-particle state and achieving the eigenvalue of the transfer matrix and corresponding Bethe equations. We give a proof about our conclusions on the multi-particle state based on an assumption. When the model is Uq(su(2)) quantum invariant, our results agree with that obtained by analytic Bethe ansatz method. 相似文献
107.
The ultraviolet band systemsA
1Π-X
1Σ+ of P14N and P15N were excited in an electrodeless tube containing traces of phosphorus specpure nitrogen and neon using a microwave discharge
(2450 MHz). Bands of the isotopic species, P15N, were obtained using15N2 enriched to 95.5%. Rotational analyses of eleven bands of P14N and sixteen bands of P15N were carried out. Three perturbing statese
3Σ−,d
3Δ andb
3Π, arising from the lower valence configurations were identified from the observed perturbations in thev′=0–4 levels of theA
1Π state. Deperturbation studies led to the determination of molecular constants of the perturbing states. Vibrational assignments
of the perturbing states were made from isotope shift studies. 相似文献
108.
本文利用我国上市公司1997至2002年的有关财务数据,建立了我国上市公司资本成本面板数据模型,运用该模型分析了我国上市公司资本成本与财务杠杆、企业规模的关系.结果表明,财务杠杆的提升、企业规模的扩大将使资本成本下降.该结论对我国上市公司优化资本结构、提高企业价值具有一定的参考价值. 相似文献
109.
110.