杂原子

It is shown that in complex system like L-tyrosine, using a locally dense basis set with a large number of atomic basis functions for the carbon atom of interest and smaller sets of atomic functions for the other atoms can not only save the disk capacity and computing time but also produce satisfactory results.

由从头计算获得的结果与实验值符合较好，说明对于具有复杂结构的多原子体系，对杂原子使用较小的基函数，而对所关心的碳原子使用较大的基函数以提高计算精度，这样可以达到既节省计算机空间与计算时间而不影响计算精度的目的。

In this dissertation, Lanthanum is used to substitute part of Phosphorus or Aluminium in the framework and enter into the tetrahedron structure unit of oxygen negative ion for obtaining a kind of heteroatom molecular sieve with acidity.

本论文中，用镧原子同晶取代SAPO-n分子筛骨架中的部分铝或磷，进入骨架中的氧负离子四面体结构单元，得到具有一定酸性的杂原子硅磷酸铝分子筛。

By introducing the concepts of atomic type and atomic attribute, MEDV was applicable to various molecular structures which contain the multiple bonds and heteroatom.

通过引入原子属性和原子类型的概念构建的MEDV，适用于描述含多个杂原子、饱和键与不饱和键、环和非环等分子结构特征。

Isinglass and other animal gelatin and its ramification.

硅、砷、二氧化硅、氯化物、溴化物及碘化物、稀土金属、钇、钪及其混合物、其他氯化稀土、碳酸稀土；柠檬酸、氨基酸酯及盐、氨基酸、有机硫化合物、双巯丙氨酸、甲硫氨酸、仅含有氧杂原子的杂环化合物，抗菌素，青霉素和有其结构的青霉素衍生物，链霉素及其衍生物以及它们的盐，四环素衍生物及其盐；鞋靴、家俱等的光洁剂、擦洗膏、明胶及其衍生物；鱼胶；其他动物明胶及其衍生物。

To explore new synthetic methods, we set out a careful investigation of the reaction of benzimidazolium salt with many nucleophilic agents, including the active aromatic compounds and heteratom nucleophilic agents, and found that the quaternary C=N is not so active; when benzimidazolium salt is reacted with big nitrogen nucleophilic agent? phthalimide, it does not give the expected addition product, instead, produces N-alkyl phthalimide through alkyl-transfermation from benzimidazolium salt to phthalimide.

为了开发新的合成方法，研究了苯并咪唑盐与各种亲核试剂（活泼芳环与杂原子亲核试剂）的反应，发现苯并咪唑盐不与活泼芳环及杂原子亲核试剂发生2位加成反应；在与体积较大的位阻型N亲核试剂邻苯二甲酚亚胺反应时，未得到亲核试剂与极化的C＝N的加成产物，而是得到N烷基化的邻苯二甲酰亚胺，进一步研究表明，苯并咪唑盐将1（3）位N上的烷基转移给了邻苯二甲酰亚胺，并讨论了其反应机理和取代基，溶剂效应。

The results show that the transition between HOMO and LUMO in the three compounds is the electronic transformation from C1, C2, C3 and C4 to hetero-atoms (N atom in pyrrole, O atom in furan and S atom in thiofuran).

结果表明，这三种五元化合物HOMO到LUMO的跃迁是电子从C1、C2、C3和以转移到杂原子（毗咯中的N原子，呋喃中的O原子和噻吩中的S原子）上，并在6-31G水平上用单激发组态相互作用方法分别计算了三种物质的荧光光谱，所得计算结果与实验值基本符合。

It is also shown that the C atoms prefer the apexes of the rings, which does not change the frame structures of the B clusters.

碳原子作为杂原子倾向掺杂于团簇的顶点位置，它的掺杂不改变硼团簇的主体结构。

Using hydrotreated gas oil as solvent, under the conditions of a reaction temperature of 400 C, a hydrogen partial pressure of 10 MPa and a reaction time of 1 h, a portion of coke deposits could be removed yet without the function of hydrogenating coke.

采用溶剂萃取法除去工业失活催化剂上沉积的焦炭和金属的研究结果表明，用四氢呋喃、吡啶和喹啉这3种含杂原子的有机强溶剂常温萃取催化剂，其去除焦炭能力很弱，而且会因这些溶剂的强吸附作用污染催化剂；盐酸洗涤能有效去除催化剂表面的钙、铁沉积层，但不能去除焦炭；低芳香性的加氢瓦斯油在400 C、H2压力为10MPa、反应1h的条件下可部分去除催化剂上的焦炭，但不具备强的氢化焦炭作用；1，2，3，4-四氢化萘因具有供给原子氢的能力，可以有效地氢化和去除催化剂上的焦炭。

In others with double-armed receptors, the probes 4-(N,N-bisacetoxyethylaminomethyl)-7-methoxycoumarin.(B3) and 4-N,N- bis(diethylaminodithiocarboxyethyl aminomethyl-7-methoxycoumarin (B4) with pronounced fluorescence enhancement response to special heavy and transition metal ions were proposed as PET mechanism; for those with double-armed receptors following ICT mechanism, their performances are influenced by not only the structure of the receptors but also the attaching position of it.

双臂香豆素类荧光分子探针体系中，我们研究了含有不同杂原子的识别基团对PET型荧光探针识别性能的影响，优化了探针的选择性，得到了可以选择性识别某种过渡金属和重金属离子的荧光增强型分子探针4--7-甲氧基香豆素(B3)和4--7-甲氧基香豆素B4而在ICT型荧光探针的研究中，我们发现具有不同杂原子的识别基团可以对识别性能产生影响的同时，连接位置的改变也对识别能力有很大的影响。

The present invention discloses the structure and application of one new kind of sulphurous heterocyclic naphthyl imides. The said compounds feature that the naphthyl imide has conjugated plane enlarged via the added five- or six-element aromatic heterocycle and introdued sulphurous heterocyclic atom.

本发明公开一类新的含硫杂环并萘酰亚胺化合物的结构及其用途，本发明所说的化合物的特征是萘酰亚胺的共轭平面通过并入的五元芳杂环得以扩大，并引入含硫杂原子。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。