LaCl_3·4CH_3CONH_2·5H_2O-H_2O二元体系的研究

等人在LaCl_3-CH_3CONH_2-H_2O三元体系30℃时的研究中得到了一个三元复合物(前文文献[2]),我们对同一体系作了较为仔细的研究之后发现,该复合物的组成并非该作者报导的LaCl_3·5CH_3CONH_2·5H_2O,而是LaCl_3·4CH_3CONH_2·5H_2O。我们还对该复合物进行了初步研究,测定了密度,拍摄了显微照片和X-光粉末衍射图,并计算了d/n值(见前文)。本文作为前文工作的继续,对LaCl_3·4CH_3CONH_2·5H_2O-H_2O二元体系进行了研究。     

ABeF_3(A=Na,K,Rb,Cs)体系中Eu~(2+)的f→f跃迁发射

合成了一系列Eu~(2+)激活的碱金属氟化物一氟化铍复合氟化物(ABeF_3∶Eu~(2+))磷光体。观察到了f→f跃迁引起的Eu~(2+)很强的锐线发射,尖峰位于360nm附近。随碱金属原子电负性减小,峰值向短波方向稍有移动。得到了与A.S.T.M一致的结晶学数据。穆斯堡尔谱和电子能谱结果表明,体系中有少许Eu~(3+)与Eu~(2+)共存。     

钒毒性的研究进展

综述了钒的一般毒性，生殖毒性，胚胎毒性，致畸，致突变，致癌毒性的研究进展。     

C_1化学简介

一、前言未来的化学和化学工业应具有原料来源广泛,节省能源,综合利用,无公害等特点。C_1化学就是顺应这一需要而迅速获得发展的一个新的化学领域。七十年代以来,由于资本主义国     

自掺杂La1—δMn1—5O3化合物的晶体结构和巨磁电阻效应

采用溶胶－凝胶工艺制备了Ｌａ１－δＭｎ１－δＯ３化合物，研究了烧结条件的改变对材料的结构、磁性、导电性、磁电阻效应的影响，首次２发现Ｌａ１－δＭｎ１－δＯ３化合物的电阻－温度曲线的双峰现象。     

水溶性金属卟啉肿瘤靶向磁共振成像造影剂的研究

利用显微荧光－阿达玛变换三维图像分析研究了Ｃｕ－ＴＳＰＰ，Ｍｎ－ＴＳＰＰ，Ｃｕ－ＴＭＡＰ，Ｍｎ－ＴＭＡＰ４种水溶性金属卟啉人细胞间质进入肿瘤细胞内的富集过程，对金属卟啉的自旋－晶格驰豫性能（Ｒ１）的天空结果表明，Ｍｎ（Ⅱ）卟啉配合物的Ｒ１、值结Ｇｄ－ＤＴＰＡ提高１．５－２倍。     

Pt碘乙二胺配合物的DFT和DV-Xα研究

利用密度泛函DFT/LANL2DZ和DV-Xα，对两种Pt(IV)碘配合物trans，cis-[Pt (OAc)_2I_2(en)] (A)，trans，cis-[Pt(OH)_2I_2(en)] (B)及它们的光照产物 [Pt(OAc)_2(OH)I(en)] (C)，[Pt(OH)_3I(en)] (D)完成了几何优化；计算了配合 物能级、光谱、前线轨道组成、电荷布居等性质。计算结果能解释有关的实验现象 。     

聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究

{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.     

含芯电子相关能修正的G2理论——G2(ful)

A general method in considering the core electronic correlation energies has been proposed and introduced into the standard Gaussian-2 (G2)[7] theory by small post-Hartree-Fock calculations. In this paper an additional MP2(FC)/6-31G(d) calculation over the G2 procedures is employed and examined in modification in modification to the flaw of Frozen-Core (FC) approximation of G2 vai eq.:
ΔE(full)= E[MP2(full)/6-31G(d)]-E[MP2(FC)/6-31G(d)]
where the MP2(full)/6-31G(d) energy has been obtained in the molecular geometry optimizations. This energy, ΔE(full), is directly added into the total G2 energy of a molecule in facilitating the effect of core electronic correlations for each molecule in chemical reactions. It has been shown that the over-all average absolute deviation for the 125 reaction energies of the G2 test set (test set 1) is slightly reduced from 5.09 to 5.01 kJ, mol(-1) while for the 55 D0 values, which have been used for the derivation of the A coefficient of the empirical High-Level...更多-Correction (HLC), it is also reduced from 4.99 [for both G2 and G2(COMPLETE)[8]]to 4.77 kJ• mol(-1). In addition, larger errors (greater than ±8.4 kJ•mol(-1) for the D0 energies are improved, especially for the largest error of the D0 of SO2 This error is reduced from 21.3 to 15.4 kJ. mol(-1), in which the experimental geometry would further reduce it by 7.1kJ.mol(-1)[8]. Another improvement is the absolute value of the A coefficient in HLC being reduced from 4.81 for G2 to 4.34 milli-hartrees which is believed to be useful in isolating the relationship between the HLC and the FC approximation. Modifications to the original G2 from this work is denoted as G2(fu 1) and thus the G2 (fu 1) total energy for a molecule is
E[G2(fu 1)]= E[G2]+Δ E(full)h
with a new ΔE[HLC] =-0.19α- 4.34nβ milli-hartree.