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 ... 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) …
An Additivity Scheme for Aromaticity: The Heteroatom Case
Webb23 jan. 2024 · The magnetic properties of the title compound (1) were studied using NICS π,zz and NICS-XY-scan.It was found that the seven-membered ring is non-aromatic. The small paratropic values are the result of three diatropic moieties that surround this 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 … malware anti malware bytes
Excited state character of Cibalackrot-type compounds interpreted …
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 … 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 … 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 … malware anti spyware free download