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 and nucleus 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。
2) 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。
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
补充资料：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。
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。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条