Structures of, and related consequences of deprotonation on, Two C _s-symmetric arachno nine-vertex heteroboranes, 4,6-X _2B_7H_9 (X = CH_2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

Wann D.A.; Lane P.D.; Robertson H.E.; Holub J.; Hnyk D.

首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Structures of, and related consequences of deprotonation on, Two C _s-symmetric arachno nine-vertex heteroboranes, 4,6-X _2B_7H_9 (X = CH_2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

【24h】

Structures of, and related consequences of deprotonation on, Two C _s-symmetric arachno nine-vertex heteroboranes, 4,6-X _2B_7H_9 (X = CH_2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

机译：通过气体电子衍射/量子化学计算和GIAO / NMR研究了两个C s对称的Arachno九顶点杂硼烷4,6-X _2B_7H_9（X = CH_2; S）的去质子结构及其相关后果

获取原文

获取原文并翻译 | 示例

获取外文期刊封面封底 >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Gas-phase structure determinations have been performed for arachno-4,6-(CH_2)_2B_7H_9 and arachno-4,6-S_2B_7H_9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental ~(11)B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(~(11)B) NMR was found to be consistently good for all four species investigated.

机译：通过结合量子化学计算和气体电子衍射（GED）数据，对arachno-4,6-（CH_2）_2B_7H_9和arachno-4,6-S_2B_7H_9进行了气相结构测定。另外，已经使用从头算来研究了每个上述物种的单阴离子衍生物。在所有情况下，通过使用GIAO-MP2方法和IGLO-II基础集针对各种几何形状（实验和计算的）计算适当的NMR化学位移，都可以与实验〜（11）B NMR化学位移进行比较。从SARACEN GED精制获得的几何结构的NMR参数看来是相当合理的，并且一般而言，理论和实验δ（〜（11）B）NMR的拟合对于所研究的所有四个物种都一直很好。

著录项

来源
《Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics》 |2013年第8期|共7页
作者
Wann D.A.; Lane P.D.; Robertson H.E.; Holub J.; Hnyk D.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献

1. Structures of, and related consequences of deprotonation on, Two C _s-symmetric arachno nine-vertex heteroboranes, 4,6-X _2B_7H_9 (X = CH_2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR [J] . Wann D.A., Lane P.D., Robertson H.E., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2013,第8期

机译：通过气体电子衍射/量子化学计算和GIAO / NMR研究了两个C s对称的Arachno九顶点杂硼烷4,6-X _2B_7H_9（X = CH_2; S）的去质子结构及其相关后果
2. Molecular structures, conformations, force fields and large amplitude motion of cis-3-chloro-2-propen-1 -ol as studied by quantum chemical calculations and gas electron diffraction augmented with quantum chemical calculations on 2-propen-1-ol [J] . Tor G. Strand, Snefrid Gundersen, Hanno Priebe, Journal of Molecular Structure . 2009,第1a3期

机译：顺式3-氯-2-丙烯-1-醇的分子结构，构象，力场和大幅度运动，通过量子化学计算和用2-丙烯-1-醇进行量子化学计算增强的气体电子衍射研究
3. Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations [J] . Wann DA, Blockhuys F, Van Alsenoy C, Dalton transactions: An international journal of inorganic chemistry . 2007,第17期

机译：通过气相电子衍射，X射线衍射和量子化学计算研究了游离奎尼丁及其与金属三氢化物MH3（M = B，Al或Ga）的加合物的分子结构
4. Geometric and Electronic Structures of a Hole-Transport Material, TPD, and Related-Materials Studied by DFT Calculations and Solid- State NMR [C] . Hironori Kaji, Tomonori Yamada Conference on organic light-emitting materials and devices . 2008

机译：通过DFT计算和固态NMR研究的空穴传输材料，TPD和相关材料的几何和电子结构
5. NMR investigations of chemical shielding, structure, and multiple-quantum dynamics of apatites [D] . Cho, Gyunggoo. 1993

机译：核磁共振研究磷灰石的化学屏蔽，结构和多量子动力学
6. The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations [O] . Natalya V. Belova, Georgiy V. Girichev, Vitaliya E. Kotova, -1

机译：4-甲基吡啶-N-氧化物的分子结构：气相电子衍射和量子化学计算
7. Structures and Aggregation of the Methylamine−Borane Molecules, MenH3−nN·BH3 (n = 1−3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations [O] . Simon Aldridge, Anthony J. Downs, Christina Y. Tang, 2009

机译：通过X射线衍射，气相电子衍射和量子化学计算研究的甲胺 - 硼烷分子，MENH3-NN·BH3（n = 1-3）的结构和聚集

Structures of, and related consequences of deprotonation on, Two C _s-symmetric arachno nine-vertex heteroboranes, 4,6-X _2B_7H_9 (X = CH_2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

摘要

著录项

相似文献

相关主题

期刊订阅