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Compounds consisting of coplanar π-conjugated B_(3)O_(6)-typed structures:An emerging source of ultraviolet nonlinear optical materials
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作者 Lingli Wu Huixin Fan +1 位作者 Chensheng Lin Min Luo 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2023年第1期64-73,共10页
Nonlinear optical(NLO)materials as a crucial part of the laser science have attracted increasing attention from researchers because of their wide applications in information storages,modern science and technologies,et... Nonlinear optical(NLO)materials as a crucial part of the laser science have attracted increasing attention from researchers because of their wide applications in information storages,modern science and technologies,et al.Based on the anionic group theory,theπ-conjugated 6-membered rings(6-MRs),B_(3)O_(6)-typed structures have key contributions to the superior optical properties ofβ-Ba_(2)B_(2)O_(4)(β-BBO).In recent years,the organic coplanarπ-conjugated B_(3)O_(6)-typed structures have caught researchers'attention due to similar configurations to the(B_(3)O_(6))groups,which are the potential sources for expending the(B_(3)O_(6))groups with outstanding optical properties.Up to know,researchers have obtained many ultraviolet(UV)NLO crystals with excellent properties withπ-conju-gated B_(3)O_(6)-typed groups.Herein,these B_(3)O_(6)-typed groups could be divided into different categories according to the atoms constituting the 6-MRs:(H_(x)C_(3)N_(3)O_(3))^(x-3)(x=0-3)(cyanurate ion),(H_(x)C_(4)N_(2)O_(3))^(x-4)(x=2,3)(barbi-turate ion),(C_(3)H_(7)N_(6))^(+)(melamine ion),(C_(5)H_(6)ON)^(+)(4-hydroxypyridine cation),and(C_(4)H_(6)N_(3))^(+)(2-amino-pyrimidinium cation).In this review,we introduced the research advances of NLO materials withπ-conjugated B_(3)O_(6)-typed groups,and summarized the crystal structures,synthetic methods,optical performances,as well as the relationships between structures and properties.This work provided a clear perspective for understanding the coplanarπ-conjugated B_(3)O_(6)-typed groups with their optical functional properties and promote the searches to develop potential NLO functional crystals. 展开更多
关键词 NLO crystals B_(3)O_(6)-typed structures π-conjugated anionic group theory
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Structural and Bonding Properties of Al_(n)C_(4)^(−/0)(n=2−4)Clusters:Anion Photoelectron Spectroscopy and Theoretical Calculations
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作者 Chao-jiang Zhang Shuai-ting Yan +2 位作者 Hong-guang Xu Xi-ling Xu Wei-jun Zheng 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第6期769-776,I0002,I0003,I0053-I0055,共13页
We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry c... We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra.It is found that the most stable structure of Al_(2)C_(4)^(−) anion is a C_(2v)symmetry planar structure with two Al atoms interacting with two C_(2)units.In addition,Al_(2)C_(4)^(−) anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C_(4)chain,which is slightly higher in energy than the planar structure.The most stable structure of neutral Al_(2)C_(4)has a D∞h symmetry linear structure.The most stable structure of Al_(3)C_(4)^(−) anion is a planar structure with three Al atoms interacting with two C_(2)units.Whereas neutral Al_(3)C_(4)cluster has a C_(2v)symmetric V-shaped bent structure.The global minima structures of both Al_(4)C_(4)^(−) and neutral Al_(4)C_(4)are C_(2)h symmetry planar structures with four Al atoms interacting with the ends of two C_(2)units.Adaptive natural density partitioning analyses of Al_(n)C_(4)^(−)(n=2−4)clusters show that the interactions between the Al atoms and C_(2)units have bothσandπcharacters. 展开更多
关键词 anion photoelectron spectroscopy Quantum chemistry calculations planar aluminum-carbon structures
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质子化程度对Anderson型抗肿瘤杂多酸[PtMo_6O_(24)]^(8-)电子结构的影响 被引量:5
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作者 向明礼 袁支润 +1 位作者 肖慎修 卢云 《四川大学学报(工程科学版)》 EI CAS CSCD 2001年第6期50-54,共5页
运用密度泛涵理论中的离散变分方法 (DFT -DVM)对不同质子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.5、4 .5、6 )的电子结构进行了计算并对计算结果作了方差分析和F检验。结果表明 ,质子化程度的改变对原子静电荷 (除Mo原子电荷外 )、键级... 运用密度泛涵理论中的离散变分方法 (DFT -DVM)对不同质子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.5、4 .5、6 )的电子结构进行了计算并对计算结果作了方差分析和F检验。结果表明 ,质子化程度的改变对原子静电荷 (除Mo原子电荷外 )、键级、HOMO、LUMO的组成、分子轨道能级以及态密度等 ,没有显著影响。根据计算和分析检验的结果推测 ,x =4 .5和x =6的Andeson平面型 [HxPtMo6O2 4]( 8-x) -也将具有抗肿瘤活性。 展开更多
关键词 铂钼酸 抗肿瘤活性 电子结构 密度泛函理论 离散变分方法 质子化程度 Andeson型抗肿瘤杂多酸
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