POLYAMIDOIMIDONITRIDE CLUSTERS OF ZIRCONIUM - A MOLECULAR ORBITAL STUDY

Lawler KA.; Holl MMB.; Wolczanski PT.; Hoffmann R.

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POLYAMIDOIMIDONITRIDE CLUSTERS OF ZIRCONIUM - A MOLECULAR ORBITAL STUDY

机译：锆的聚亚胺酰亚胺簇合物-分子轨道研究。

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Molecular orbital calculations of the extended Huckel type on the polyamidoimidonitride clusters of zirconium indicate that there is little metal-metal bonding in the clusters; instead the clusters are held together by strong interactions with an interstitial nitride, and bridging and capping ligands. The centering nitride is shown to be important in stabilizing the cluster. The reactivity of these clusters is also examined, in particular, the possible activity of a lone pair on the interstitial nitride and the ability of the clusters to undergo reduction. [References: 23]

机译：锆的聚酰胺亚胺基亚硝酸盐簇上扩展的Huckel型分子轨道计算表明，簇中几乎没有金属与金属的键合。取而代之的是，簇通过与间隙氮化物的强烈相互作用以及桥接和封端配体而保持在一起。已显示对中氮化物对稳定团簇很重要。还检查了这些团簇的反应性，特别是孤对对间隙氮化物的可能活性以及团簇经历还原的能力。 [参考：23]

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |1996年第3期|p. 392-400|共9页
作者
Lawler KA.; Holl MMB.; Wolczanski PT.; Hoffmann R.;
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作者单位

CORNELL UNIV DEPT CHEM ITHACA NY 14853 USA;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Zirconium polyamidoimidonitride cluster; Interstitial nitride; Mo calculations; X-ray structure; Chemistry; Complexes;

机译：聚酰胺酸亚酰胺基锆簇;间隙氮化物;Mo计算;X射线结构;化学性质;配合物;

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机译：耦合分子和多体微扰理论方法中具有冻结分子轨道的解析能量梯度-冻结分子轨道效应的趋势和趋势的系统研究
2. Synthesis, emission and molecular orbital studies of luminescent zirconium thiolate complexes. Crystal structure of [Zr(eta(5)-C5Me5)(2)-(SBuII)(2)] [J] . Yam VWW., Cheung KK., Qi GZ. Journal of the Chemical Society, Dalton Transactions. Inorganic Chemistry . 1998,第11期

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3. Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study [J] . E.M.Cabaleiro-Lago, J.M.Hermida-Ramon, A.Pena-Gallego, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2000,第1a3期

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4. Al7Ag and Al7Au Clusters with Large Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital Gap [C] . Ming-Xing Chen, X.H.Yan, S.H.Wei ICMSI;International conference of molecular simulations and applied informatics technologies . 2010

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5. PHOTOELECTRON SPECTRA AND MOLECULAR ORBITAL CALCULATIONS OF TRICOBALT ALKYLIDYNE AND TRI-COBALT, IRON, RUTHENIUM, AND OSMIUM SULFIDE NONACARBONYL AND TRIOSMIUM DECACARBONYL CLUSTERS. [D] . CHESKY, PETER THOMAS. 1983

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6. From Infection Clusters to Metal Clusters: Significanceof the Lowest Occupied Molecular Orbital (LOMO) [O] . Yuta Tsuji, *, Kazunari Yoshizawa 2021

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机译：锆和碳簇的分子动力学模拟理论研究
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机译：锆和碳簇的理论研究与分子动力学模拟

POLYAMIDOIMIDONITRIDE CLUSTERS OF ZIRCONIUM - A MOLECULAR ORBITAL STUDY

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