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Synthesis and Structure of a Novel Tetranuclear Erbium( Ⅲ) Complex with α-Alanine[Er_4(HAla)_6·(μ_3-OH)_4(H_2O)_8](ClO_4)_8·3H_2O
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作者 ZHANG Dashun BU Weiming +4 位作者 YANG Weichun LI Junran JIN Tianzhu YE Ling FAN Yuguo 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2000年第2期102-107,共6页
The title complex was synthesized in an aqueous solution and its crystal structure was determined by Xray diffraction. The crystal crystallizes in a triclinic system, space group P1 with a= 1.306 3(2) nm , b=1.... The title complex was synthesized in an aqueous solution and its crystal structure was determined by Xray diffraction. The crystal crystallizes in a triclinic system, space group P1 with a= 1.306 3(2) nm , b=1.319 4(4) nm, c=1.950 2(4) nm, α=90.597(14)°, β= 93.998(11)° , γ=94.093(13)°, V=3.344 1(12) nm3, Z=2, the final R indices are R 1= 0.065 4 , wR 2=0.126 2 respectively. The complex contains a novel tetranuclear cluster cation with four Er 3+ ions connected by four μ 3OH ions and six bridging carboxyl groups. Each erbium ion is coordinated by three μ 3OH, three carboxylic oxygen atoms from three αalanine and two oxygen atoms from water molecules, forming a squareantiprismatic coordination polyhedron. 展开更多
关键词 Erbium complex α-alanine Crystal structure Tetranuclear complex
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水液相环境下α-丙氨酸二价锌配合物的手性转变机理 被引量:9
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作者 苏丹 孙玉锋 +4 位作者 郝成欣 姜春旭 张雪娇 丛建民 王佐成 《中山大学学报(自然科学版)(中英文)》 CAS CSCD 北大核心 2021年第4期50-59,共10页
采用密度泛函理论的M06和MN15方法,结合自洽反应场理论的SMD模型方法,研究了水液相下两性α-丙氨酸二价锌(α-Ala·Zn^(2+))配合物的手性转变反应。主要考察了3个反应通道a、b和c,a通道是α-H以羰基O为桥迁移,b通道是α-H以Zn为桥迁... 采用密度泛函理论的M06和MN15方法,结合自洽反应场理论的SMD模型方法,研究了水液相下两性α-丙氨酸二价锌(α-Ala·Zn^(2+))配合物的手性转变反应。主要考察了3个反应通道a、b和c,a通道是α-H以羰基O为桥迁移,b通道是α-H以Zn为桥迁移,c通道是α-H以氨基N为桥迁移。势能面研究表明,c通道的手性转变反应最具优势,决速步自由能垒是140.7 kJ·mol^(-1),来自α-H从α-C向氨基N迁移的过渡态;a通道的手性转变反应是第2优势通道,决速步自由能垒是159.9 kJ·mol^(-1),来自α-H从α-C向羰基O迁移的过渡态;b通道的手性转变反应为劣势通道,决速步自由能垒是194.2 kJ·mol^(-1),来自α-H从α-C向Zn迁移的过渡态。结果表明:水液相环境下的α-Ala·Zn^(2+)可以较好地保持手性特征。 展开更多
关键词 丙氨酸(α-alanine α-Ala) 锌离子 手性转变 密度泛函理论 自洽反应场理论 过渡态 能垒
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Synthesis and Structure of a Novel Tetranuclear Erbium(Ⅲ) Complex with L-Proline(HPro)[Er_4(HPro)_4(Pro)_2·(μ_3-OH)_4(H_2O)_7](ClO_4)_6·6H_2O
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作者 ZHANG Dashun BU Weiming +4 位作者 YANG Weichun LI Junran JIN Tianzhu YE Ling FAN Yuguo 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2000年第2期97-101,共5页
The title complex was synthesized in an aqueous solution and its crystal structure was determined by Xray diffraction. The crystal crystallizes in a triclinic system, space group P1 with a= 1.306 3(2) nm , b=1.... The title complex was synthesized in an aqueous solution and its crystal structure was determined by Xray diffraction. The crystal crystallizes in a triclinic system, space group P1 with a= 1.306 3(2) nm , b=1.319 4(4) nm, c=1.950 2(4) nm, α=90.597(14)°, β= 93.998(11)° , γ=94.093(13)°, V=3.344 1(12) nm3, Z=2, the final R indices are R 1= 0.065 4 , wR 2=0.126 2 respectively. The complex contains a novel tetranuclear cluster cation with four Er 3+ ions connected by four μ 3OH ions and six bridging carboxyl groups. Each erbium ion is coordinated by three μ 3OH, three carboxylic oxygen atoms from three αalanine and two oxygen atoms from water molecules, forming a squareantiprismatic coordination polyhedron. 展开更多
关键词 Erbium complex α-alanine Crystal structure Tetranuclear complex
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