Nics xy scan
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 … 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.
Nics xy scan
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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 … 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 …
WebbIn addition, NICS(1.7) ZZ and NICS-XY scanning were applied to further support our findings. Although the ACID method does not allow the explicit determination of aromatic or antiaromatic characteristics, the localization of magnetically induced current densities can be … 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 …
Webb27 mars 2014 · The NICS-XY-scan: identification of local and global ring currents in multi-ring systems. Renana Gershoni-Poranne Schulich Faculty of Chemistry and the Lise … 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 …
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.
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. liberty travel newtonWebb13 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) … mcherry universityWebbNICS and NICS-XY calculations were carried out using the above-mentioned optimized structure as input file and performed in same Gaussian 09W. The NICS-XY scans were carried out using the Aroma package described by Stanger and co-workers4 at the level of theory mentioned above. 1H NMR were calculated using optimized structure in … mcherry wikipediaWebbIn the ground state (S 0), the two benzene rings (A/A′) with six π-electrons should have marked Hückel-aromatic character ().This is supported by all aromaticity indices; the magnetic indices, i.e., the π-electron-only AICD plots and the NICS-XY scans reveal diamagnetic ring currents and negative NICS values reaching −5.8 ppm (), the … mc herveWebb27 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 … mcherry texas redWebb2.2 NICS Di erent NICS-based approximations are used to study aromaticity; we refer to a recent review43 for a description and to other recent works59{62 for examples of applications. The NICS-XY-scan approximation applied in this work was developed in order to allow the study of polycyclic systems using the NICS approach. mcherry vs texas redWebbCurrent 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 ... liberty travel main office