Nics xy scan
Webb27 mars 2014 · In this paper, we present a NICS-based method for the determination of local and global ring currents in conjugated multi-ring systems. The method involves … Webb5 maj 2014 · The NICS-XY-scan: identification of local and global ring currents in multi-ring systems. Nucleus-independent chemical shift (NICS)-based methods are very popular …
Nics xy scan
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WebbNICS is easily calculated and quite readily interpreted, and for these reasons, it is one of the most commonly used methods for aromaticity assessment. Because we focus here on polycyclic systems, we made use of the NICS-XY-Scan[51] method, which places a series of probes along a pathway at a constant height above the molecule. Webb5 maj 2014 · Request PDF The NICS- XY -Scan: Identification of Local and Global Ring Currents in Multi-Ring Systems Nucleus-independent chemical shift (NICS)-based …
Webb14 jan. 2010 · Diagnosis of the σ-, π-and (σ+π)-Aromaticity by the Shape of the NICS zz-Scan Curves and Symmetry-Based Selection Rules. Journals. Active Journals Find a Journal Proceedings Series. ... These planar structures were oriented as indicated in Figure 1 and Figure 2 with the atoms in the XY plane and their Cartesian coordinates … Webb文献「nics-xyスキャン:多環系における局所的及び全体的環電流の同定」の詳細情報です。j-global 科学技術総合リンクセンターは研究者、文献、特許などの情報をつなぐことで、異分野の知や意外な発見などを支援する新しいサービスです。またjst内外の良質なコンテンツへ案内いたします。
Webb15 maj 2024 · All of the featured compounds reversibly accept up to two electrons as revealed by cyclic voltammetry. Analysis of molecule tropicity using NICS-XY scan calculations shows that, while the as-indacene core is less paratropic than s-indacene, benz[a]-annulation further reduces the antiaromaticity of the core. Webb25 okt. 2024 · The NICS-XY-scan is a widely available tool to answer this kind of question. Its reliability has been established by comparing its predictions with first principles …
Webb5 maj 2014 · Nucleus-independent chemical shift (NICS)-based methods are very popular for the determination of the induced magnetic field under an external magnetic …
Webb30 sep. 2024 · The NICS‐XY‐Scan is a simple and easy tool for the quantitative measurement of the aromaticity of polycyclic aromatic hydrocarbons and identification … rod riječi vrataWebbPredi-XY is a homemade utility written in Python 3 for generating predicted NICS-XY-Scans of cata-condensed systems polycyclic aromatic systems, using a novel additivity … tesi 3 eh/600/14Webb11 feb. 2024 · NICS-XY scans and ACID calculations reveal an increasingly antiaromatic core from [1,2-b]IF toanti-IDBT, withsyn-IDBT being nearly as antiaromatic as the parents-indacene. rod rodriguez cpaWebb28 okt. 2016 · (benzene)Cr(CO)3 was claimed to be more aromatic than benzene, based on the central 1H Me chemical shifts in dimethyldihydropyrene annulated to it. In this paper, several dihydropyrenes are computationally investigated. NICS-scan methods are used to assess the ring current properties, and NMR calculations are used for obtaining NMR … tesi 5WebbThe prediction of tropicities obtained by the NICS-XY method are overall consistent with the current density maps. A literal code, developed to give a compact description of the … tesi 365WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies … rod projectWebb21 maj 2024 · NICS-XY scan To comprehend the global ring current, we performed the NICS-XY scans for the di-reduced systems and compared with the corresponding dications. 27 We performed NICS-XY scan for … tesi autismo