Nics-xy scan of pentalene

Author: ietx

August undefined, 2024

Webb14 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 ... 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 …

NICS‐XY‐Scan Predictions of Local, Semi‐Global, and Global Ring ...

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). 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 … twa tapered perm rods

Structure Property Relationships in Unsymmetric Bis

Webb1 okt. 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 … 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 … Webb3 jan. 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 … twa tapered cut

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Adaptive aromaticity in S0 and T1 states of pentalene ... - Nature

WebbThe NICS scans correlate with the NICS indices presented in Figures 2 and 3, although the scanning produces slightly different indices for the concave and convex sides of the corannulene molecule. For example, in the S 0 state, the center ring the corannulene molecule is aromatic on the concave site but not on the convex side. Webb5 apr. 2024 · Note that NICS scans for ... The NICS-XY-scan: identification of local and global ring currents ... An, K. et al. Adaptive aromaticity in S 0 and T 1 states of … twa tableWebb13 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) … twa taxaties

"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 " - Nics-xy scan of pentalene

Nics-xy scan of pentalene

Structure–Property Relationships in Unsymmetric Bis …

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 … 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

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WebbFig. 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 ... 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 …

Webb15 feb. 2024 · Further, 5, 6 and 7 and their dibenzo analoges 5b, 6b and 7b were studied 43 by the NICS-XY-scan technique 42: Dibenzo-s-indacene 7b shows less intensive paratropic ring currents over the s-indacene core than s-indacene itself with semi-global paratropic ring current over the s-indacene moiety and local currents over each ring. 43 … 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 …

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 … WebbThe isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity indices (NICS(1) zz, HOMA and FLU π), estimation of resonance energies …

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.

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 … twa tapered haircutWebb5 apr. 2024 · Note that NICS scans for ... The NICS-XY-scan: identification of local and global ring currents ... An, K. et al. Adaptive aromaticity in S 0 and T 1 states of pentalene incorporating 16 valence ... twa super constellationWebbNICS-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 … twa tapered stylesWebb3 mars 2024 · The antiaromaticity of the pentalene unit was found the strongest in V(PMP) based on the NICS-XY scans. The fusion of a benzothiophene unit contributes to a preserved antiaromaticity due to the strong alkene … twatch函数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. twa taperedWebb6 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 … t-watch-keyboard-c3Webb3 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 … t watarse and lucy worsley