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].     

烟酸钕Nd2(C5H4NCOO)6(H2O4的晶体结构

从ＬｎＡｌａＮＡ溶液（Ｌｎ＝Ｎｄ,Ａｌａ＝Ｌ－丙氨酸,ＮＡ＝烟酸）中得到烟酸钕晶体,其晶体结构用四元Ｘ射线衍射技术测定。化合物为二聚体结构,属单斜晶系,Ｐ２１／ｃ空间群,晶胞参数：ａ＝９．６８６（２）,ｂ＝１１．９９６９（１１）,ｃ＝１７．２２０６（１３）,β＝９２．５５０（９）°,Ｖ＝１９９９．２（４）３,Ｚ＝２,Ｄｃ＝１．８１６ｍｇ／ｍ３。Ｎｄ配位数为８,配位多面体为畸变四方反棱柱。     

杯芳烃的产生发展及应用

介绍了杯芳烃产生,发展及应用研究的新进展,展望了其广问的工业应用前景。     

三唑Schiff碱及其配合物的生物活性初探

初步考察了6种三唑Schiff碱及12种过渡金属配合物的杀菌、除草活性．结果表明,某些供试药对芹菜斑枯、黄瓜灰霉、油菜菌核等菌病的抑制作用较弱．对稗草、马唐草、油菜、苋菜的除草活性为：苗期茎叶处理的除草活性较苗前土壤处理的要高,尤以对苋菜生长抑制活性较高,鲜重抑制率可达50％～60％．     

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．     

Dawson结构一取代杂多配合物的氧化还原性质的研究

采用电化学方法研究一取代K8[P2 W1 7TiO62 ]· 5H2 O ,K8[P2 W1 7ZrO62 ]·7H2 O ,K8[P2 W1 7(TiO2 )O61 ]· 9H2 O和K8[P2 W1 7(ZrO2 )O61 ]· 4H2 O的氧化还原性质 .实验结果表明 :过氧型杂多配合物的氧化性大于非过氧型杂多配合物的氧化 .Ti取代的杂多配合物的氧化性大于Zr取代杂多配合物的氧化性 .     

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。