WebbNICS-XY-Scans.31 Other methods exist for visualization of the NICS values of a PAS.32,33 However, to the best of our knowledge, the NICS-XY-Scan is one of the most reliable NICS-based methods for evaluation of aromaticity in PASs, because it can be used with the NICSπZZ metric. 27 As NICS is implemented in many popular quantum chem- WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies …
(a) Analyzed molecules; (b) plots of the NICS in-plane vs. NICS ...
Webb9 apr. 2024 · NICS‐ XY ‐Scan Predictions of Local, Semi‐Global, and Global Ring Currents in Annulated Pentalene and s‐Indacene Cores Compared to First‐Principles Current Density Maps. ChemPhysChem 2024, 21 (1) , 65-82. DOI: 10.1002/cphc.202400952. Webb13 apr. 2024 · Table 1 Magnetic descriptors for benzene and the six-membered cyclic transition states in the boat or chair conformation for Claisen rearrangement of R1 to P1–TS1 (boat) and TS2 (chair)—and Cope rearrangement of R2 (TS3 (boat) and TS4 (chair)): NICS iso and NICS zz a 1.0 Å, molar and anisotropic magnetic (χ) … pain club
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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 … Webb11 feb. 2024 · The additivity approach allows for rapid and resource-efficient generation of NICS-XY-Scans of large, complex systems. Moreover, it reveals that the magnetic criterion of aromaticity behaves in an additive manner, and that the ring currents of multi-ring systems appear to be mostly localized within subunits of up to three rings. Webbrelationship between NICS-XY-Scans and current density maps, and provided guidelines for safe interpretation of NICS-XY-Scans.31 At this time, to the best of our knowledge, … s\u0026p 500 index funds warren buffett