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81.
A series of tetrahedral iridium carbonyl clusters coordinated by systematically varied series of ligands have been studied by TDDFT method focusing on their electronic and non- linear optical properties. The clusters of Ir4(CO)12 (1), Ir4(μ-CO)3(CO)9 (2), Ir4(μ-L)(CO)10 (L = dppm 3, dppe 4, (Ph2P)2CHMe 5, Ph2P(CH2)3PPh2 6) and Ir4(CO)10(phen) (phen = 1,10-phen- anthroline) (7) exhibit the first static hyperpolarizabilities of medium magnitude (βtot-10×10^-30 esu). The second order nonlinear optical response of the seven clusters increase from 0 to 23 ×10^-30 esu; the high symmetric cluster Ir4(CO)12 debases its symmetry and presents the second order nonlinear optical behavior as the coordination style of some carbonyls changes to bridge style, and then the response increases regularly with the systematical variation of the ligands. The origination of the first hyperpolarizability is discussed by the expanded orbital decomposition scheme. The results suggest the d-d electron transition from the apical iridium atom to the other three Ir atoms inside the metal skeleton, and d-πelectron transitions from metals to carbonyls are responsible for the first hyperpolarizabilities. Particularly, for cluster 7, the charge transfer from d orbitals of iridium to π* orbirals of phenanthroline originates the first hyperpolarizabilities. 相似文献
82.
Robert Grone Charles R. Johnson SA Eduardo Henry Wolkowicz 《Linear and Multilinear Algebra》2013,61(4):389-393
As a step toward understanding the unsolved problem of determining how large the permanent of a positive semi-definite matrix can be, given the eigenvalues, we note that a necessary condition for A to be a permanent maximizing matrix is that A commute with its permanental adjoint. 相似文献
83.
The interaction of Cd2+ with uracil,2-thiouracil,4-thiouracil and 2,4-dithiouracil have been investigated by the density functional theory(DFT) calculations.For uracil and 2,4-dithiouracil,where the two basic sites are the same,Cd2+ attachment to the heteroatom at position 4 is preferred.However,for the systems where both types of basic centers,a carbonyl and a thiocarbonyl groups,are present,Cd2+ association with sulfur is favorable.The enhanced stability of these enolic and thiol forms comes from Cd2+ interaction with two basic sites simultaneously,which thereby triggers a significant aromatization of the ring.More significantly,the Cd2+ binding energy with uracil and its thio-derivatives is larger than the tautomerization barriers connecting the diketo-like forms with the corresponding enolic-like tautomers.Consequently,when associated with Cd2+,all tautomers are energetically accessible and should be observed in the gas phase. 相似文献
84.
Robert Grone Charles R. Johnson SA Eduardo Henry Wolkowicz 《Linear and Multilinear Algebra》1986,19(4):389-393
As a step toward understanding the unsolved problem of determining how large the permanent of a positive semi-definite matrix can be, given the eigenvalues, we note that a necessary condition for A to be a permanent maximizing matrix is that A commute with its permanental adjoint. 相似文献
85.
一水甲酸锂晶体二阶非线性光学系数的理论计算 总被引:2,自引:0,他引:2
采用有限场方法和含时耦合微扰方法,在6-31+G*基组水平上并考虑了电子相关效应和色散效应的影响,计算了一水甲酸锂晶体的宏观二阶非线性光学极化率和二阶非线性光学系数。其中非线性光学系数d31和d32与Roberts报道的相符,而另一个系数d33则比文献值大。计算结果还表明,在非共振情况下,电子相关效应对非线性光学极化率的影响远远超过了色散效应,同时表明Roberts报道的非线性光学系数比Singh等人报道的更为合理。 相似文献
86.
L-精氨酸磷酸盐(L-Arginine Phosphate Monohydrate, LAP)晶体,是一种有应用潜力的无机-有机杂化NLO晶体材料[1, 2]。Eimerl等人认为LAP晶体二阶NLO响应主要源于L-精氨酸分子(Arg ),磷酸根(H2PO4-)对LAP晶体宏观NLO响应没有重要贡献[2];而许东等人认为,LAP晶体的NLO响应是由L-精氨酸分子和磷酸根共同贡献的结果[1]。本通讯通过第一原理从头算计算,揭示了LAP晶体二阶NLO响应的电子起源。 表1. 激发态性质 Table 1. The Excited States at CIS/STO-3G Level (Dmge in Debyes; l in nm; (rx)ge in au) States… 相似文献
87.
88.
89.
摘要:用化学酶法合成聚己内酯(PCL)和聚N,N-二甲氨基甲基丙烯酸乙酯(PDMAEMA)双亲嵌段聚合物(PCL-b-PDMAEMA)。通过核磁共振(1H NMR),红外光谱仪(FTIR-IR),凝胶渗透色谱(GPC) 对其结构以及分子量与其分子量分布情况进行了表征。对聚合物的溶液性质进行了研究,结果表明:临界胶束浓度(CMC)嵌段聚合物中疏水链段增多有利于形成胶束,表现为CMC降低,并具有较高的热力学稳定性。PDMAEMA是PH和温度敏感材料,研究发现,在不同的温度和pH值条件下表现不同的聚集状态, 当聚合物的pH值降低时平均流体力学直径增加,温度升高平均流体力学直径降低。 相似文献
90.