原子序数拓扑指数与脂肪族醛酮沸点的定量关系研究

按自定的编号规则,给醛酮分子中的碳原子和氧原子编号,并在此基础上建立新的拓扑指数(m^M),其中1^M对醛酮分子具有良好的结构选择性,并与72种醛酮的沸点显著相关：lg(660-Tbp)=5.8581-0.0111^M,γ=0.9970。引入0^M及其碳原子数的三元线性方程为：Log(679-Tbp)=6.045+0.0940^M-0.0201^M-0.194N,R=0.9991,明显优于文献的研究结果。并为预测脂肪族醛酮的沸点提供了有效的方法。     

价电子平均能级连接性指数及其应用

定义价电子平均能级（δi）为：δi=(ni-1)(ni+ΣEij)0.5/(1+mi)。由δi建构分子连接性指数（mQ）,其中,0Q=Σ(δi)-0.5、1Q=Σ(δiδj)-0.5。0Q与无机物总键能ΔE、0Q2与过渡元素卤化物的ΔfHmθ、1Q0.5与碱金属卤化物晶格能U、0Q及1Q与无机氢化物pKa的相关系数分别为0.9734、0.9769、0.9906、0.9945,均优于文献方法。mQ是一种结构选择性、性质相关性俱佳的拓扑指数。     

Studies on the Relationship between Novel Connectivity Index m X and Sm φ or -△Hc φ of Hydrocarbon

Atomiccharacteristicvalue(βi) isdefinedas:βi=( ni- 1) mi±hi. Thenovel connectivity index (mX) of atomic characteristic are set up with theβi, andmXbeing defined as0X=∑(βi)0.5,1X=∑(βi·βj)0.5. The0X(1X)values of 72 molecules for 4 series of hydrocarbon are calculated. It is found thatXwas highly correlated with the standard entropies and standard heat of combustion for these compounds. The results show that all the correlation coefficients are larger than 0.99. It has been demonstrate that the method is easy to compute, clear in physical meaning and convenient in applications. A modified jackknife test was performed to validate model robustness.     

电负性拓扑指数mF及其对无机物理化性质的预测

受Randic分子连接性拓扑指数 mX的启发,构建了电负性拓扑指数 mF.用 mF的0、 1阶指数分别与20种碱金属卤化物的晶格能U、生成焓ΔrHm、离子水化能ΔrGθm、 51种金属离子水合热ΔrHθh和80种离子标准生成热ΔfHθm进行关联,拟合的回归方程的相关系(指)数分别为0.9954(0.9954)、 0.9835(0.9840)、 0.9794(0.9795)、 0.9948和0.9865,满足优级或良级标准.结构选择性达到唯一性表征,预测取得满意的结果.     

结构参数S与氢氧化物溶解度的相关性研究

由电负性、电荷数和离子半径定义一个离子结构参数S。S与金属氢氧化物的溶解度,与镧系离子的理化性质呈现高度的相关性,估算值与实验值都较好吻合。     

欧盟与国产纺织品可萃取重金属含量测定及特征分析

对产自欧盟的 35种生态纺织品及 6 9种国产染色纺织品可萃取重金属含量按照 Oeko- Tex— 10 0标准分别采用火焰原子吸收、石墨炉原子吸收及原子荧光光谱法进行了测定 ,分析了 9种可萃取重金属相关性 ,给出了国产纺织品及欧盟产纺织品中可萃取重金属间存在的显著性相关及相关性差异。     

濒危植物长序榆的FTIR分析及与土壤元素氮的相关性研究

应用傅里叶变换红外光谱(FTIR)法测定了8个样地长序榆的根、茎、皮、叶的红外光谱,并对这些红外光谱与土壤元素氮进行了相关分析。结果表明,根、茎、皮、叶的红外光谱存在一定差异,其 组织器官化学成分含量和土壤氮元素之间存在不同程度的相关关系,茎中化学成分含量和全氮都呈显著正相关(p<0.05);皮在3 365 cm-1波数时的化学成分含量和全氮呈显著正相关,根和叶的化学成分含量与全氮呈低度相关。土壤速效氮和长序榆根、茎、皮、叶的化学成分含量之间也存在一定程度的相关性,但相关性比全氮弱的多,均未达到统计学意义上的“显著水平”。说明土壤全氮 的变化对长序榆植物的化学成分具有一定的影响,速效氮的影响则相对较低。     

原子对作用能与有机红外光谱的相关性研究

将有机分子中的Ｃ和Ｈ、Ｃ和Ｃ、Ｃ和Ｏ、Ｃ和Ｎ间化学键的红外伸缩振动吸收峰位与ＭＮＤＯ法计算的原子对作用能相比较，找到了很好的相关性，并用最小二乘法拟合得到各自的回归线和回归方程，其相关系数均达到０．９７以上。运用二者相关性规律定量地解释了有机分子中Ｃ－Ｈ、Ｃ－Ｃ、Ｃ＝Ｃ、Ｃ≡Ｃ、Ｃ－Ｏ、Ｃ＝Ｏ、Ｃ－Ｎ、Ｃ＝Ｎ、Ｃ≡Ｎ键的伸缩振动吸收峰移动的影响因素，如不饱和性、诱导、中介、共轭、环张力等。     

新的价连接性指数与烃标准熵和燃烧热的相关性研究

定义原子特征值βi=(ni-1)mi&#177;hi.由βi建构新的价连接性指数^mX= ∑（βi&#183;βj&#183;βk…）^0.5),其中0阶指数^0X=∑（βi）^0.5,1阶指数^1X=∑（βi&#183;βj）^0.5。并计算了4个系列72个烃分子的^0X 、^1X值。发现^mX与烃的标准熵、标准燃烧热有良好的相关性,相关系数均在0．99以上。并采用Jackknife方法对模型稳健性进行了试验。     

Evaluation of a sequential extraction for the speciation of thorium in soils from Baotou area, Inner Mongolia

Sequential extraction procedures were widely applied for speciation of radioactive elements. In this study, the sequential extraction procedure developed by Martínez-Aguirre was employed for quantification of different chemical forms of thorium in the soil. The total amount of thorium in contaminated soil was much higher by four-fold than the local background value. The soil properties affect the amount of thorium and distribution of fractions in contaminated soil. Results showed that the proportion of thorium in soils from Baotou was found as the residual fraction (F5 + F6) > absorbed fraction (F3), coprecipitated fraction (F4) > carbonates fraction (F2) and exchangeable fraction (F1) that could be available to plants. The recovery, calculated by ratio of the sum of the six fractions to the pseudo-total content of thorium, was in the range from 96% to 110%. A comparison was carried out between the sequential extraction and the single extraction to evaluate the selectivity of the extractants. It was found that the amount of thorium of absorbed fraction (F3) was higher in the single extraction than that estimated in the sequential extraction, possibly duo to transform of the labile form. While for non-residual fraction analysis, the single extraction scheme was a desirable alternative to the sequential extraction procedure. According to correlativity analysis of various fractions, it might be predicted that how the non-residual fractions of thorium were directionally transformed into interrelated fractions under the changes of conditions.