核独立化学位移,nucleus independent chemical shift
1)nucleus independent chemical shift核独立化学位移
1.The geometries, vibrational frequencies,nucleus independent chemical shifts (NICS) and stabilities of the isomers were discussed.采用量子化学HF ,B3LYP和MP2方法 ,选用 6 3 1G ,6 3 11G ,cc pVDZ和cc pVTZ基组 ,对C2 4团簇的 6种异构体进行了优化 ,并对它们的几何构型、振动频率、核独立化学位移 (NICS)和稳定性进行了讨论 ,比较C2 4团簇各种异构体的稳定性 。
2.The analysis of molecular orbital andnucleus independent chemical shift for these systems reveals that there is no connection between aromatic and bond localization,and the strength of diamagnetic ring current is governed by the substituent.用Gaussian 03程序,采用密度泛函理论方法,对桥环三元环苯的结构和芳香性进行研究,优化得到了其稳定平衡构型,讨论了结构,通过核独立化学位移(NICS)和分子轨道(MO)分析,确定了桥环三元环苯的芳香性与键的定域之间是没有联系的,分子中的各个环的环电流大小是由取代基所决定的。
英文短句/例句
1.Natural Bond Orbital Analysis of Nucleus-Independent Chemical Shifts of Aromaticity and Antiarmaticity;自然键轨道法分析芳香性和反芳香性的核独立化学位移
2.Independent accounting unit(enterprise)独立核算单位(企业)
3.Strengthening Degree Management of Independent Colleges and Improving the Quality of Bachelor s Degree Awarding;强化独立学院学位管理 提高学士学位授予质量
4.Influence of Electronegativity,Polarizability and Steric Effects on the ~(13)C Nuclear Magnetic Resonance Chemical Shift of Aliphatic Amines电负性效应、极化效应和立体效应对脂肪胺核磁共振谱化学位移的影响
5.Cultural Institutions： refer to units which have their own organiz ational system and independent accounting system and specialize in or serve cult ural development.文化事业机构：指从事专业文化工作和为专业文化工作服务的独立建制的单独核算的单位。
6.Independent Colleges in the Strategy of Differentiation Aim Positioning of Cultivating Talented persons差异化战略下的独立学院人才培养目标定位
7.The Relationship between the Establishment of the Position of the Independent Thinking School and the May-Fourth New Cultural Movement“五四”新文化运动与《诗经》学独立思考派地位的确立
8.The Weakening of the Social Status in South Song Natural Scientists and the Formation of their Independent Personality;南宋自然科学家社会地位的弱化及其独立人格的形成
9.Researching on the Independent Colleges of the Orientation and the Brand Strategy;独立学院的办学定位与品牌战略研究
10.Methods of Reducing Deck Horizontal Displacement of Single-pile Offshore Platform减小独立桩桩顶平台水平位移方法探讨
11.They exclude other establishments run by these cultural instit utions and amateur cultural groups established by various departments.不包括这些单位另外举办独立核算的其他机构和各部门的业余文化组织。
12.The Thought that the Theory of National Accounts is an Independent Comprehensive Subject;关于国民经济核算学是综合性独立学科的思考
13.Accurate Location--The Strategic Requirement for the Development of Independent College;准确定位是独立学院发展的战略需要
14.Some Thinking on the Orientation of Independent College--Based on the Survey of Some Independent Colleges in Hubei Province;对独立学院定位的思考——基于对湖北省独立学院的调查
15.They are classified into two categories: corporate industrial enterprises with independent accounting system and industrial establishments.工业统计调查单位分为两类：独立核算法人企业和工业活动单位。
16.Study on Experiment Teaching Reform in the Organic Chemistry in Independent Colleg独立学院有机化学实验教学改革研究
17.The Study Style of Independent Colleges and Countermeasures in Its Optimization独立学院学风状况及优化学风的对策
18.Core competitive strength and development strategy for independent local medical college;核心竞争力与独立设置地方医学院校发展战略
相关短句/例句
NICS核独立化学位移
1.The stabilities of the BmN (m=2-9) were analysized by means of energy difference, nucleus independent chemical shifts (NICS), and secondary energy differences of the ground state structures.通过对基态结构的异构化能、核独立化学位移(NICS)和能量二次差分的讨论,得到了BmN(m=2-9)团簇结构的稳定性信息。
2.The geometries, natural bond orbital (NBO), electron structures, vibrational spectra, binding energies, nucleus independent chemical shifts (NICS) and energy secondary differences of ring and cage structures were discussed at the same level.讨论了环状与笼状稳定团簇的几何构型、自然键轨道 (NBO)、振动频率、结合能、核独立化学位移 (NICS)和能量二次差分 ,得到了 (BN) n(n =1～ 16)团簇结构的稳定性信息 。
3.Nucleus-Independent Chemical Shifts (NICS) has been widely used in characterizing aromaticity and antiaromaticity of rings, clusters, transition states, transition metal complexes, etc, since it was proposed in 1996 by Schleyer et al.1996年Schleyer等人提出了核独立化学位移(NICS)的概念,从此NICS被广泛用于判别环状化合物、团簇化合物、过渡态结构和过渡金属化合物的芳香性和反芳香性,他们指出作为探针的Bq原子应该放在分子中心和离环1 ?处。
3)Nucleus independent chemical shifts核独立化学位移
4)Nucleus independent chemical shift(NICS)核独立化学位移
1.Topological Resonance Energy(TRE) and Percentage Topological Resonance Energy(%TRE) methods were applied to all the boron-or nitrogen-fullerene C20-2nX2n(X=B,N;n=1,2,3,4) isomers to investigate their aromaticity and compared with the Nucleus Independent Chemical Shift(NICS) values.用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法对硼和氮掺杂富勒烯C20的芳香性进行了研究,并与核独立化学位移(NICS)方法的结果进行了比较。
5)method of independent displacement独立位移法
6)non-independent accounting unit非独立核算单位
延伸阅读
动力学位移分子式：CAS号：性质：前体离子的内能Es(AD+)与分子离子分解产生AD+时的临界能Eo(AD+)之差，即Es-Eo，称为动力学位移。Es-Eo通常小于0.01eV，有时也可高达2eV。
