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Ab initio molecular orbital theory including full geometry optimization at the 4-31G level is used to examine the interactions between substitutents X(X = Li, BeH, BH2, CH3, NH2, OH and F) and substrates Y(Y = NH3+, CH3, BH3?) in the isoelectronic series XNH3+, XCH3 and XBH3?. The results indicate that the interaction energies are dominated by σ-effects. NH3+ is found to interact favorably with the σ-donors (e.g. Li, BeH and BH2) and unfavorably with the σ-acceptors (e.g. F, OH, NH2). The reverse pattern a observed for XBH3?. The range of interaction energies for XCH3 is considerably smaller than for XNH3+ and XBH3?. 相似文献
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Alkaline-earth (Ae) metals have attracted a wealth of interdependent research from synthetic chemists. In Ae-catalyzed organometallic reactions, β-diketiminate is a typical ligand used to stabilize Ae catalysts by forming six-membered rings comprising Ae metals. Herein, studies focusing on the configuration of β-diketiminate-coordinated Ae compounds observed that the CC and CN bonds are homogeneous and unchanged. Furthermore, energetic studies observed that the formation of the Ae-incorporated six-membered rings results in enhanced stability of >20 kcal/mol. The nucleus-independent chemical shifts, anisotropy of the induced current density, and molecular orbital analyses demonstrated the non-aromaticity of the β-diketiminate-coordinated Ae compounds. The improved stability of these compounds can be explained by the delocalization of the π electrons derived from the β-diketiminate moiety. 相似文献
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I.J. Galpin F.E. Hancock B.K. Handa A.G. Jackson G.W. Kenner P. McDowell P. Noble R. Ramage 《Tetrahedron》1981,37(17):3043-3050
The previously synthesised (1–37), (38–75), (76–93), (94–104), (105–117) and (118–129) fragments of the analogue were combined making extensive use of the DCCI/HONSu method. The final coupling involved the (1–75) and (76–129) sub-fragments. Aggregation of the latter fragment caused problems in purification by routine gel filtration methods employing Enzacryl K2 or Sephadex LH60. The fully protected (1–129) product was partially purified by washing, then deprotectcd and purified by gel filtration and ion exchange chromatography. Satisfactory removal of the acetamidomethyl group used for cysteine protection could not be achieved. 相似文献
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详细分析并解答了第33届中国化学奥林匹克(初赛)试题。本届初赛试题对知识储备的要求有所降低,但对思维能力与解题准确度的要求略有提高。每一道题目都附有详尽的分析、讨论与解答过程,引导读者综合运用所学的化学知识,通过推理、演算、论证等方法顺利解题。对于部分题目,还给出了科学背景介绍、知识拓展与思考题,鼓励读者了解题目背后的科学思想,举一反三。 相似文献
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An universal function for non-bonded interactions, which takes into account the relative orientation of the bonds is considered in calculating the conformational energies of cycloalkenes and cycloalkadienes. A comparison is made with previous results obtained by using usual 6-exp functions for non-bonded interactions. 相似文献