Webb11 feb. 2024 · The nucleus‐independent chemical shift (NICS)‐XY‐Scan is a simple and easy tool for the quantitative measurement of the aromaticity of polycyclic aromatic … 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 …
Interplay of Aromaticity and Antiaromaticity in N-Doped …
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 … WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies … chrome 鍵マーク 出ない
NICS‐XY‐Scan Predictions of Local, Semi‐Global, and Global Ring ...
Webb28 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 … WebbNICS-XY scans have also been carried out using B3LYP and CAM-B3LYP, apart from M06- 2X, in order for us to see how the different amounts of exact exchange as well as range- corrections impacted on the NICS- XY scans of extensively π … Webb13 feb. 2024 · In cases that this is not possible, it is recommended to use NICS(1.7) zz which is extrapolated from a 2–5 Å scan as a second best alternative. It is noted that all these conclusions are valid for single-ring systems. They are not valid for multiple ring systems, for which NICS(1.7) π,zz-XY scan 21 is recommended. chrome 重い メモリ