| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:nocv_adf [2019/08/17 19:00] – liu.jun | adf:nocv_adf [2020/11/22 12:08] (当前版本) – 移除 liu.jun |
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| ====== ETS-NOCV功能案例：开壳层、闭壳层、环状结构====== | |
| 使用该功能发表的代表性工作： | |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-075|M(CO)8(M=Ca、Sr、Ba)也遵守18电子规则(Science, 2018)]] | |
| * [[http://www.fermitech.com.cn/adf-highlight-018|使用ETS－NOCV研究MAO表面活化、成键相互作用]] | |
| * [[http://link.springer.com/article/10.1007%2Fs00894-012-1591-0|ETS-NOCV description of σ-hole bonding]] | |
| * [[http://link.springer.com/article/10.1007%2Fs00894-012-1474-4|Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)]] | |
| * [[http://www.sciencedirect.com/science/article/pii/S0009261416306315|Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method]] | |
| * [[http://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra01264g#!divAbstract|Metal-interacted histidine dimer: an ETS-NOCV and XANES study]] | |
| * [[http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP05932H#!divAbstract|Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites|Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites]] | |
| * [[http://pubs.acs.org/doi/abs/10.1021/jp203797y|QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes]] | |
| * [[http://pubs.acs.org/doi/abs/10.1021/jp209712s|Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)]] | |
| * [[http://pubs.acs.org/doi/abs/10.1021/jp410744x|Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies]] | |
| * [[http://www.nature.com/nchem/journal/v8/n9/full/nchem.2542.html|Bond-strengthening π backdonation in a transition-metal π-diborene complex, (NATURE CHEMISTRY)]] | |
| * [[http://pubs.acs.org/doi/abs/10.1021/om400235e|Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV]] | |
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| =====中文教程===== | |
| 参考文献： | |
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| Applications of the ETS-NOCV method in descriptions of chemical reactions， | |
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| Mariusz Paweł Mitoraj, Monika Parafiniuk, Monika Srebro, Michał Handzlik, Agnieszka Buczek, Artur Michalak | |
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| J Mol Model (2011) 17:2337–2352 | |
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| 在片段之间成键的时候，如果alpha电子和beta电子的行为是相同的，那么ETS-NOCV > ETS-NOCV analysis选项可以选择close-shell（当然选择open-shell也可以，只是得到的alpha和beta的结果是一样的）；如果alpha电子和beta电子的行为不同，那么ETS-NOCV > ETS-NOCV analysis选项里面必须选择open-shell。 | |
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| * [[adf:ETS-NOCV-HCN]]（适用于小于AMS2019.205的版本） | |
| * [[adf:ETS-NOCV-HCN-ChargedFrag]] | |
| * [[adf:ETS-NOCV-Cycloaddition]]（适用于小于AMS2019.205的版本） | |
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| NOCV orbital、NOCV density、NOCV Def(ference) density的化学直观含义，参考：[[adf:theoryofets-nocv]] | |
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| <color blue> | |
| 该方法缺点：不精确、严格，计算速度较快。 | |
| 真正精确、严格的开壳层片段分析、ETS-NOCV计算，需要使用BAND模块（使用Unrestricted方法来精确计算片段，然后用Unrestricted片段来计算整个分子体系），可以得到精确的EDA信息、NOCV信息，但缺点是：目前的版本尚不能定量列出碎片轨道怼NOCV轨道的贡献大小，只能在View中定性地看到。参考：[[adf:accurateeda-nocvforopenshell]] | |
| </color> | |
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