质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

SYNTHESIS OF MACROPOROUS COPOLYMER OF VCA AND DVB

The reactivity ratios of vinyl acetate(VAc) and divinyl benzene (DVB) were calculated from the Q and e values.The possibility of the copolymerization of these two monomers was predicted and the copolymerization was carried out by suspension polymerization technique in the presence of pore producing agent (toluene and gasoine).The relative ratio of acetoxy group and benzene ring in the copolymer were monitored by IR measurement during the polymerization.The variation of pore properties,such as spectific surface area,porosity and average pore diameter,with polymerization time were determined.The copolymers at various polymerization time were alcoholyzed and thus the variation of the hydroxyl group content with polymerization time was studied.     

热等离子体裂解天然气制备C2烃

采用氮气热等离子体来裂解天然气制备乙炔乙烯,着重研究了天然气转化率和乙炔、乙烯收率随氮气流量和天然气流量的变化.结果表明,天然气流量与氮气流量之比为11时,可得到较好的结果.当等离子体功率为15kW、天然气流量为3Nm3*h-1、氮气流量为3Nm3*h-1时得到最好的结果.这时天然气转化率为57%,乙炔、乙烯的收率分别为34%和9%;乙炔在反应气中的体积浓度为7.5%,与部分氧化法相似;扣除不参加反应的氮气,乙炔在气相产品中的体积浓度为13.2%,与热力学平衡计算结果基本符合.     

高抗冲聚丙烯序列结构的综合表征

用高分辨＾１３Ｃ ＮＭＲ、ＦＴＩＲ等手段获得了高抗冲聚丙烯的组成和序列分布等链结构方面的信息。用ＤＳＣ、ＷＡＸＤ等方法研究了它们的结晶行为、熔融转变及晶体结构，多种方法相结合有效地表征了高抗冲聚丙烯的序列结构。     

Theoretical Study of the Molecular Electrostatic Potential of C_(50)

1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)[1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported[2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou…     

Three Stilbene Tetramers from the Roots of Caragana sinica

Three stilbene tetramers, carasinols A-C (1-3), along with three known substances, leachianol C, cararosinol A and stenophyllol B, were isolated from the roots of Caragana sinica. Their structures were elucidated by spectroscopy. It was found that compounds isolated except for stenophyllol B stimulated the proliferation of cultured osteoblasts.     

取代基效应(SCS)与乙烯-α-烯烃共聚物的序列结构Ⅲ.定量分析

本文在分析乙烯-α-烯烃共聚物序列结构时,把代表共单体反接单元的亚甲基(CH₂)βγ和γδ分别归属给了二元组VV和三元组EEV。与此同时,CH₂-δδ和δδ⁺归属给了二元组EE。表征乙烯长序列的CH₂-δ⁺δ⁺分属二元组EE和三元组EEE,对应峰强度在EE和EEE之间的分配是处理序列分布的关键。在本文中运用序列结构的Bovey关系和Randall统计进行演算,求得了修正值△的数学表达式,严格解和近似解。在规则链条件下得到的近似解与G.J.Ray的结果完全相同。当共单体含量较少时,谱峰强度Iδ⁺δ⁺的分配接近相等。在二元组和三元组的水平上,乙烯-α-稀烃共聚物的¹³C NMR谱中共有十三个峰,属于CH₂的有十个,属于CH的有三个。利用这些谱峰的强度数据可以建立一套计算公式,由此提供共聚物序列结构的全部信息。因此这是一个研究乙烯-α-烯烃共聚物序列结构的普适方法。