Nics-xy scan of pentalene

Author: kvje

August undefined, 2024

WebbNICS‐ 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. Webb14 jan. 2010 · Through-space isotropic NMR shielding values of a perpendicular diatomic hydrogen probe moved in a 0.5 Å grid 2.5 Å above several polycyclic aromatic/antiaromatic ring and aromatic/aromatic hydrocarbons were computed with Gaussian 03 at the GIAO HF/6-31G(d,p) level. Combinations of benzene fused with cyclobutadiene, with the …

Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic …

Webb15 maj 2015 · 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 Article Oct 2024 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 … lakeville heating contractor

NICS-XY scans (a−c) and ACID plots (d−f) of ... - ResearchGate

WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies … Webbcomputational analysis of their aromaticity was performed (NICS-XY scan, ACID, HOMA, FLU, MCI). Throughout the manuscript we compared the properties of the newly prepared molecules 2 and 4 to those of the previously reported naptho-pentalene derivatives 5 and 6 with similar topologies.69 WebbThe NICS-XY scans of molecules 9′ and 14′ in their S 0 state (Figure 9a) highlight that within these structures, the patterns that are characteristic of BCB and pentalene (see Figure S9, Supporting Information) to a good extent are preserved, even though the antiaromatic characters of the substructures that correspond to BCB (circuit a+b) and … hell\u0027s half acre marathon

Aromaticity of Cope and Claisen rearrangements SpringerLink

The Effect of Two Types of Dibenzoannulation of Pentalene on ... - PubMed

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) … Webb5 maj 2014 · This method, namely the NICS-XY-scan, gives information equivalent to that obtained through current density analysis methods, and in some cases, provides even more details. Nucleus-independent chemical shift (NICS)-based methods are very popular for the determination of the induced magnetic field under an external magnetic field. … hell\\u0027s half acre ky mapWebb5 maj 2014 · Nucleus-independent chemical shift (NICS)-based methods are very popular for the determination of the induced magnetic field under an external magnetic … lakeville heating repair

"Webb27 mars 2014 · Nucleus-independent chemical shift (NICS)-based methods are very popular for the determination of the induced magnetic field under an external magnetic … " - Nics-xy scan of pentalene

Nics-xy scan of pentalene

Aromaticity of the triplet states of corannulene and coronene

Webbpentalene, are combined into, respectively, an angular and a linear topology via an unsaturated six-membered ring. The antiaromatic ... (NICS-XY scan, ACID, HOMA, FLU, MCI). Webb15 jan. 2024 · The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and …

Did you know?

Webb6 feb. 2024 · The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity … WebbDownload scientific diagram (a) NICS-XY scans of diarenopentalenes, (b) NICS-XY scans of diarenocyclobutadienes, (c) bond order vs NICS πZZ values, and (d) bond …

WebbPentalene (Pn, C 8 H 6) is the dianionic double ring-fused relative of the Cp ligand bearing 10 π-electrons. Dinuclear d 3-d 3 compound bearing bridging pentalene ligand, [{(η 5 … WebbThe magnetic response of a set of 20 molecules, their dications and their dianions has been studied by the NICS-XY method, and the results have been compared with first principles current density maps.The molecules have been built from pentalene and s-indacene by single and double annulation of cyclobutadiene, benzene and …

WebbNICS-XY scans (a−c) and ACID plots (d−f) of compounds III, VI, and V(PMP) in their ground states. Antiaromaticity changes within the subunits of the molecules … Webb10 juni 2015 · Further investigations on magnetic ring currents through NICS-XY-scans suggest a global paratropic current and a local diatropic current at the central benzene …

Webb24 mars 2016 · 1 Introduction Recently, Cao et al. reported about the synthesis and characterization of organic compounds with two pentalene subunits annelated with a benzene or naphthalene moiety. 1 The …

Webb26 feb. 1997 · 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. lakeville heating \u0026 airWebb3 jan. 2024 · The magnetic response of a set of 20 molecules, their dications and their dianions has been studied by the NICS-XY method, and the results have been … lakeville heritage libraryWebb14 jan. 2024 · We synthesized [n]cyclo-1,5-dibenzopentalenes (n = 4, 5), in which nonalternant dibenzo[a,e]pentalenes are connected through their pentalene units. This leads to an increase in antiaromatic ... hell\u0027s half acre marathon fort worthWebb5 maj 2014 · This method, namely the NICS-XY-scan, gives information equivalent to that obtained through current density analysis methods, and in some cases, provides even … lakeville health partnersWebb27 mars 2014 · Following the change in the induced field along these axes allows the identification of global and local induced currents. The best NICS type to use for these scans is NICS πZZ ZZ provides the same qualitative picture. This method, namely the NICS-XY-scan, gives information equivalent to that obtained through current density … hell\u0027s half acre mcWebb3 jan. 2024 · The dataset provides several cases where the prediction of the overall antiaromatic/aromatic response by the 4n/4n+2 count of π electrons fails, and a literal code, developed to give a compact description of the tropicities of currents flowing around rings and bonds cut by the scan trajectory shows that the NICS-XY method leads to an … hell\u0027s half acre movie 1954WebbFig. 4 The NICS-XY scans (a) and pentalene core NICS values (b) of the indicated compounds involved in this study. Fig. 5 Computed ring currents for the indicated molecules. 2.5 OFET transport characterization The charge transport properties of P1–P4 were assessed by fabricating thin-film FET devices ... hell\u0027s half acre movie