scholarly journals Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

ACS Nano ◽  
2020 ◽  
Vol 14 (11) ◽  
pp. 15766-15775
Author(s):  
Anja Haags ◽  
Alexander Reichmann ◽  
Qitang Fan ◽  
Larissa Egger ◽  
Hans Kirschner ◽  
...  
Keyword(s):  
Orbital Structure ◽  
Aromatic Stabilization

scholarly journals Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

2020 ◽  
Author(s):  
Anja Haags ◽  
Alexander Reichmann ◽  
Qitang Fan ◽  
Larissa Egger ◽  
Hans Kirschner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Photoemission Spectroscopy ◽  
Scanning Tunneling ◽  
Orbital Structure ◽  
Tunneling Microscopy ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Highest Occupied Molecular Orbital ◽  
Shed Light ◽  
Aromatic Stabilization

We revisit the question of kekulene’s aromaticity by focusing on the electronic structure of its frontier orbitals as determined by angle-resolved photoemission spectroscopy. To this end, we have developed a specially designed precursor, 1,4,7(2,7)-triphenanthrenacyclononaphane-2,5,8-triene, which allows us to prepare sufficient quantities of kekulene of high purity directly on a Cu(111) surface, as confirmed by scanning tunneling microscopy. Supported by density functional calculations, we determine the orbital structure of kekulene’s highest occupied molecular orbital by photoelectron tomography. In agreement with a recent aromaticity assessment of kekulene based solely on C–C bond lengths, we conclude that the π-conjugation of kekulene is better described by the Clar model rather than a superaromatic model. Thus, by exploiting the capabilities of photoemission tomography, we shed light on the question which consequences aromaticity holds for the frontier electronic structure of a π-conjugated molecule.<br>

scholarly journals Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

2020 ◽  
Author(s):  
Anja Haags ◽  
Alexander Reichmann ◽  
Qitang Fan ◽  
Larissa Egger ◽  
Hans Kirschner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Photoemission Spectroscopy ◽  
Scanning Tunneling ◽  
Orbital Structure ◽  
Tunneling Microscopy ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Highest Occupied Molecular Orbital ◽  
Shed Light ◽  
Aromatic Stabilization

We revisit the question of kekulene’s aromaticity by focusing on the electronic structure of its frontier orbitals as determined by angle-resolved photoemission spectroscopy. To this end, we have developed a specially designed precursor, 1,4,7(2,7)-triphenanthrenacyclononaphane-2,5,8-triene, which allows us to prepare sufficient quantities of kekulene of high purity directly on a Cu(111) surface, as confirmed by scanning tunneling microscopy. Supported by density functional calculations, we determine the orbital structure of kekulene’s highest occupied molecular orbital by photoelectron tomography. In agreement with a recent aromaticity assessment of kekulene based solely on C–C bond lengths, we conclude that the π-conjugation of kekulene is better described by the Clar model rather than a superaromatic model. Thus, by exploiting the capabilities of photoemission tomography, we shed light on the question which consequences aromaticity holds for the frontier electronic structure of a π-conjugated molecule.<br>

scholarly journals Molecular-Orbital Structure in Light Neutron-Rich Nuclei

2001 ◽  
Vol 142 ◽  
pp. 297-323 ◽  
Author(s):  
Naoyuki Itagaki ◽  
Shigeto Okabe ◽  
Kiyomi Ikeda
Keyword(s):  
Molecular Orbital ◽  
Orbital Structure

scholarly journals Evolution of the Kuiper Belt during the Accretion of the Outer Planets

2002 ◽  
Vol 12 ◽  
pp. 214-218
Author(s):  
A. Brunini ◽  
M.D. Melita
Keyword(s):  
Kuiper Belt ◽  
Resonance Capture ◽  
Orbital Structure ◽  
Outer Planets ◽  
Self Consistent ◽  
The Impact ◽  
Outward Migration

AbstractA set of self-consistent simulations of the formation of Uranus and Neptune are performed to study the evolution of the native KBOs in the process. Our main goal is to have a deeper understanding of the impact of the formation of the outer planets on the present orbital structure of the trans-neptunian region. We aim to understand if resonance capture driven by the outward migration of Neptune can actually occur and its interplay with the invasion of massive planetesimals expelled from the Uranus-Neptune region as a byproduct of their formation. Also the putative present existence in the Oort reservoir of a population of objects originated in the Kuiper belt is analyzed.

scholarly journals Orientation-dependent magnetism and orbital structure of strained YTiO3 films on LaAlO3 substrates

2015 ◽  
Vol 117 (17) ◽  
pp. 17C703 ◽  
Author(s):  
Xin Huang ◽  
Qingyu Xu ◽  
Shuai Dong
Keyword(s):  
Orbital Structure

scholarly journals Probing Orbital Structure of Polyatomic Molecules by High-Order Harmonic Generation

2007 ◽  
Vol 98 (20) ◽  
Author(s):  
R. Torres ◽  
N. Kajumba ◽  
Jonathan G. Underwood ◽  
J. S. Robinson ◽  
S. Baker ◽  
...  
Keyword(s):  
Harmonic Generation ◽  
Polyatomic Molecules ◽  
High Order ◽  
Orbital Structure ◽  
High Order Harmonic Generation ◽  
High Order Harmonic

scholarly journals Effective stabilization of a planar phosphorus(iii) center embedded in a porphyrin-based fused aromatic skeleton

2017 ◽  
Vol 8 (12) ◽  
pp. 8231-8239 ◽  
Author(s):  
Keisuke Fujimoto ◽  
Atsuhiro Osuka
Keyword(s):  
Structural Constraint ◽  
Effective Stabilization ◽  
Aromatic Stabilization

Planar phosphorus(iii) centers were effectively stabilized by structural constraint as well as aromatic stabilization in porphyrin-based fused π-conjugated frameworks.

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