Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters

Spherical Aromaticity of Tetrahedral Pnictogens Through Off‐Nucleus Isotropic Magnetic Shielding

“…reached similar findings of the first point, and they attributed the reason to the lowering in the electron movement in E 4 H + . Also, the NICS values calculated at the triangular base of E 7 3− have the same order of aromaticity as in the second point above [35] …”

“…Also, the NICS values calculated at the triangular base of E 7 3À have the same order of aromaticity as in the second point above. [35] The arrangement order of aromaticity is represented more consistently via NICS values of Jorge-ATZP than 6-311 + G(d,p) and Lanl2DZp basis sets. All the NICS values of E 4 and E 4 H + , except those resulting from Lanl2DZp, show more negative values at the cage centers than the corresponding NICS values calculated at the center of the triangular base of the cages.…”

“…The aromaticity of homoatomic E n molecules of group 15 has received considerable interest. Anionic species of E 5 − rings [34] and E 7 3− Zintl clusters [35] (E=P to Bi) are good examples of the aromaticity of the E n family. The current work aims to study the aromaticity and bonding of five E 4 tetrahedral molecules and their E 4 H + isoelectronic ions (E=N, P, As, Sb, and Bi).…”

Infinitene as two fused helicoidal trails of fused rings: evaluation of the magnetic behavior of [12]infinitene and anionic species displaying global aromaticity and antiaromaticity

“…64–66 To evaluate the magnetic response or induced field ( B ind ), upon an external magnetic field ( B ext ) at the molecular surroundings, a three-dimensional representation of the nucleus-independent shielding tensor ( σ ij ) was obtained, where B ind i = − σ ij B ext j . 61,63,67–70 Calculation of σ ij was performed in a cubic grid of NICS probes array. NICS and B ind z are given in ppm in relation to the external field.…”

Enabling dual aromaticity in fused nanobelts: evaluation of the magnetic behavior of fused [10]CPP units

“…To evaluate the magnetic response or induced field (B ind ) at the molecular surroundings, upon an external magnetic field (B ext ), three-and two-dimensional representations of the nucleus independent shielding tensor (s ij ) were obtained, where B ind i = Às ij B ext j . 22,28,32,43,57,58 The calculation of s ij was performed in a cubic grid of NICS points. NICS and B ind z are given in ppm in relation to the external field.…”