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1.
2.
Sergey P. Verevkin Wei-Hong Peng Hans-Dieter Beckhaus Christoph Rüchardt 《Structural chemistry》1996,7(5-6):397-404
The standard enthalpies of combustion c
H
o of aliphatic diacetates1 and aromatic diacetates2 were measured calorimetrically. The enthalpies of vaporization vap
H
o or sublimation sub
H
o of1 and2 were obtained from the temperature function of the vapor pressure measured in a flow system. From f
H
o(g) of1 and2 new values of group increments for the estimation of standard enthalpies of formation of these classes of compounds were derived. The geminal interaction energy between the geminal acyloxy groups shows no anomeric stabilization.Geminal Substituent Effects, Part 12, for part 11 see Ref. 7. 相似文献
3.
We present formulas for the evaluation of molecular integrals over basis functions with an explicit Gaussian dependence on
interelectronic coordinates. These formulas use expansions in Hermite Gaussian functions and represent an extension to the
work of McMurchie and Davidson to two-electron basis functions. Integrals that depend on the coordinates of up to four electrons
are discussed explicitly. A key feature of this approach is that it allows full exploitation of the shell structure of the
orbital part of the basis.
Received: 24 February 1997 / Accepted: 4 March 1997 相似文献
4.
B. I. Ugrak Yu. A. Manaev V. P. Perevalov S. A. Shevelev 《Russian Chemical Bulletin》1992,41(11):2012-2017
The15N NMR chemical shifts and15N-1H SSCCs are presented for substituted N-methylpyrazoles with substituents such as CH3, NO2, Br, Cl, NH2, O=CNH2, O=CPh, and COOH at the carbon atoms. The15N chemical shifts of the cyclic atoms of nitrogen and the nitro groups are discussed as well as the geminal and vicinal SSCCs of the ring nitrogen atoms with the hydrogen atoms of the CH and CH3 fragments.N. D. Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, 117334 Moscow. D. I. Mendeleev Chemico-Technological Institute, Moscow, Translated fromIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 11, pp. 2554–2561, November, 1992. 相似文献
5.
A recently proposed perturbational approach to the electron correlation cusp problem 1 is tested in the context of three spherically symmetrical two‐electron systems: helium atom, hydride anion, and a solvable model system. The interelectronic interaction is partitioned into long‐ and short‐range components. The long‐range interaction, lacking the singularities responsible for the electron correlation cusp, is included in the reference Hamiltonian. Accelerated convergence of orbital‐based methods for this smooth reference Hamiltonian is shown by a detailed partial wave analysis. Contracted orbital basis sets constructed from atomic natural orbitals are shown to be significantly better for the new Hamiltonian than standard basis sets of the same size. The short‐range component becomes the perturbation. The low‐order perturbation equations are solved variationally using basis sets of correlated Gaussian geminals. Variational energies and low‐order perturbation wave functions for the model system are shown to be in excellent agreement with highly accurate numerical solutions for that system. Approximations of the reference wave functions, described by fewer basis functions, are tested for use in the perturbation equations and shown to provide significant computational advantages with tolerable loss of accuracy. Lower bounds for the radius of convergence of the resulting perturbation expansions are estimated. The proposed method is capable of achieving sub‐μHartree accuracy for all systems considered here. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
6.
Giuseppe C. Pappalardo Eugenio Tondello 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1):5-10
Abstract The total energy, dipole moment and electron densities for each possible rotational conformation about the Cpy-S bonds of di-2-pyridyl disulfide were evaluated by using the semi-quantitative CNDO/2 method. The conformations in which the pyridine rings are coplanar with the valency plane of the bonded sulfur atom (cis-cis, cis-trans and trans-trans) were predicted to be the most favored ones. Results of the theoretical study, when compared to some experimental determinations such as dipole moment and variable temperature pmr spectra, provided evidence that easy interconversion between these conformations can occur. 相似文献
7.
8.
A simple and rapid method for the preparation of a series of novel quinoxaline derivatives in the presence of Ag+ is reported. 相似文献
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