Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

Solid-state Synthesis of Carbon-nanostructures

1 Results In addition to single wall and multiwall carbon nanotubes[1], several structures,which are more or less related to fullerenes,including carbon nanohorns[2a], carbon nanospheres[2b] and onion like carbon structures[2c] have been reported.A new simple straight forward method to access some of these structures is the solid-state pyrolysis of different organometallic complexes in a sealed vessel,which led so far to carbon nanotubes[3a,b], carbon nanocables[3c] and onions[3d].     

双核铕－邻甲基苯甲酸－邻菲罗啉三元配合物的晶体结构

双核铕－邻甲基苯甲酸－邻菲罗啉三元配合物的晶体结构王瑞芬，王明昭，金林培，蔡冠梁（北京师范大学化学系，１００８７５，北京；解放军防化指挥工程学院，１０２２０５，北京；第一作者，４４岁，女，副教授）关键词铕；三元配合物；晶体结构分类号Ｏ７４１．６；Ｏ６...     

半胱氨酸组成的二肽与锌络合的研究(部分一)──二肽和锌络合物的合成研究(英文)

制备了只由半胱氨酸组成的二肽,即Ｃ－保护的Ｈ－Ｃｙｓ－Ｃｙｓ－ＯＥｔ（１）和未保护的Ｈ－Ｃｙｓ－Ｃｙｓ－ＯＨ（２）．在碱的作用下等摩尔的肽和锌盐生成固体络合物．分析结果证实了锌络合物的组成．     

钨砷系列杂多蓝的研究Ⅱ——1∶11钨砷双系列稀土杂多蓝

利用控制电位电解的方法合成了４种未见文献报道的杂多蓝,Ｋ１１Ｈ２〔Ｌｎ（ＡｓＷ１１Ｏ３９）２〕·ｘＨ２Ｏ（Ｌｎ＝Ｌａ,Ｃｅ,Ｐｒ,Ｎｄ）,并利用等离子体原子发射光谱等对其进行了元素组成的分析,利用ＩＲ、ＵＶ、极谱、光电子能谱、电子顺磁共振、热重差热等测试手段,对其结构和性质进行了研究．     

稀土硝酸盐与5-溴水杨醛缩-4-氨基氨替吡林、邻菲罗林三元配合物的合成与表征

由5-溴水杨醛缩-4-氨基氨替吡林(以L表示)、邻菲罗林(以L’表示)与稀土硝酸盐合成了三种新型三元配合物,并对合成的配合物进行了元素分析、红外光谱、紫外光谱和摩尔电导分析,确定了配合物的组成为:LnL L’(NO3)3·H2O。     

16电子半夹心结构含硫碳硼烷钴配合物CptCoS2C2B10H10的合成以及结构表征

八羰基二钴Co2(CO)8与叔丁基取代的环戊二烯反应，可以得到半夹心结构的羰基钴化合物Cp^tCo(CO)2(2)(Cp^t=η^5-^tBuC5H4)，化合物(2)与元素碘进行反应可以被氧化成相应的钴的碘化产物Cp^tCo(CO)I2(3)，采用碳硼烷含硫锂化合物[(THF)3LiS2C2B10H10Li(THF)]2(1)与18电子半夹心结构羰基钴的碘化物Cp^tCo(CO)I2(3)反应得到16电子半夹心结构化合物Cp^tCoS2C2B10H10(4)，表征了化合物(2)，(3)和(4)，并解析了配合物(4)的X—衍射的单晶结构。     

铂(II)与胺类配合物的合成、晶体结构和抗肿瘤活性研究

研究铂(II)与三种胺类配合物的合成、晶体结构和体外抗肿瘤活性,化合物1的X-射线单晶结构分析表明:这是一个很少见的具有四方锥几何构型的铂(II)配合物,顺式平面四方形配位的铂的轴向上有第5个配位原子。其抗肿瘤活性实验显示3个配合物对几种研究的癌细胞都有较强的抑制作用。     

腐殖质与Ca~(2+)、Mg~(2+)、Co~(2+)、Ni~(2+)的络合作用及其在农业中的应用

用电位滴定法研究腐殖酸FA和HA与金属离子(Ca2+、Mg2+、Co2+、Ni2+)的络合作用,发现它们与金属离子形成的络合物比较稳定,在溶液中的络合形成常数可通过作图法获得 随着溶液中金属离子浓度的增大,络合形成常数减小,同时发现FA与金属离子的络合形成常数比HA的大 腐殖酸是土壤肥力高低的一个重要标志,在农业应用中具有重要作用     

Studies on a series complexes of copper (II), zinc (II), cobalt (III) with Schiff base derived fromd-glucosamine and salicylaldehyde

Copper (II) zinc (II) cobalt (III) complexes with the Schiff base derived from salicylaldehyde andd-glucosamine were synthesized. These compounds abbreviated as SG, CuSG, ZnSG, CoSG were characterized by elemental analyses, IR, UV-Vis,¹H NMR and MS spectrum. ESR spectrum, magnetic susceptibility measured by Evans method for CuSG had also been done. It is suggested that the complexes in solution have pseudotetrahedral structure. It was found that SG would occur a photochemical reaction if a beach of 355 nm ultravisible light shone on its aqueous solution. The reaction was in further research. Supported by the National Natural Science Foundation of China Ye Yong: born in 1970, Ph. D graduate student