WebbThe 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 … WebbPredi-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 …
An Additivity Scheme for Aromaticity: The Heteroatom Case
WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies … WebbUsing Aroma circumvents the need to manually build the appropriate input files and saves the user the difficulty of manually handling vast amounts of numerical data, making the use of the NICS-scan, the σ-only model and NICS-XY-scan easy and accessible. Aroma 1.0 accepts standard Gaussian input, output or checkpoint files as input. city of swartz creek water bill
The NICS-XY-scan: identification of local and global ring currents …
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) … Webb4 juni 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 … WebbCurrent density analyses mostly agreed with the results of the NICS-XY scans at 1 Å above the molecular surface. In most cases, these scans were able to reproduce the paratropic or diatropic ... dot for work