ChemInform Abstract: Benzenoid Polycyclic Hydrocarbons with an Open-Shell Biradical Ground State

ChemInform ◽  
2014 ◽  
Vol 45 (9) ◽  
pp. no-no
Author(s):  
Zhe Sun ◽  
Zebing Zeng ◽  
Jishan Wu
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Polycyclic Hydrocarbons

Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene

2016 ◽  
Vol 138 (32) ◽  
pp. 10323-10330 ◽  
Author(s):  
Rui Huang ◽  
Hoa Phan ◽  
Tun Seng Herng ◽  
Pan Hu ◽  
Wangdong Zeng ◽  
...  
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Higher Order ◽  
Singlet Ground State ◽  
Polycyclic Hydrocarbons

Benzenoid Polycyclic Hydrocarbons with an Open-Shell Biradical Ground State

2013 ◽  
Vol 8 (12) ◽  
pp. 2894-2904 ◽  
Author(s):  
Zhe Sun ◽  
Zebing Zeng ◽  
Jishan Wu
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Polycyclic Hydrocarbons

Polycyclic Hydrocarbons with an Open-Shell Ground State

2017 ◽  
Vol 2 (5) ◽  
Author(s):  
Soumyajit Das ◽  
Jishan Wu
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Polycyclic Hydrocarbons

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

scholarly journals On-surface Synthesis of [7]triangulene Quantum Ring via Antidot Engineering

2020 ◽  
Author(s):  
Jie Su ◽  
Wei Fan ◽  
Pingo Mutombo ◽  
Xinnan Peng ◽  
Shaotang Song ◽  
...  
Keyword(s):  
High Spin ◽  
Ground State ◽  
Density Functional ◽  
Magnetic Ordering ◽  
Open Shell ◽  
Scanning Tunneling ◽  
Quantum Ring ◽  
Tunneling Microscopy ◽  
Entire Family ◽  
Spin Polarized

The ability to engineer geometrically well-defined antidots in large triangulene homologues allows for creating an entire family of triangulene quantum ring (TQR) structures with tunable high-spin ground state and magnetic ordering, crucial for next-generation molecular spintronic devices. Herein, we report the synthesis of an open-shell [7]triangulene quantum ring ([7]TQR) molecule on Au(111) through the surface-assisted cyclodehydrogenation of a rationally-designed kekulene derivative. Bond-resolved scanning tunneling microscopy (BR-STM) unambiguously imaged the molecular backbone of a single [7]TQR with a triangular zigzag edge topology, which can be viewed as [7]triangulene decorated with a coronene-like antidot in the molecular centre. Additionally, dI/dV mapping reveals that both inner and outer zigzag edges contribute to the edge-localized and spin-polarized electronic states of [7]TQR. Both experimental results and spin-polarized density functional theory calculations indicate that [7]TQR retains its open-shell septuple ground-state (� = 3) on Au(111). This work demonstrates a new route for the design of high-spin graphene quantum rings as the key components for future quantum devices.

scholarly journals Open-shell Donors and Closed-shell Acceptors in Organic Solar Cells

2021 ◽  
Author(s):  
Zhongxin Chen ◽  
Yuan Li ◽  
Wenqiang Li ◽  
Weiya Zhu ◽  
Miao Zeng ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electron Spin Resonance ◽  
Electron Spin ◽  
Organic Solar Cells ◽  
Ground State ◽  
Variable Temperature ◽  
Closed Shell ◽  
Open Shell ◽  
Singlet Ground State ◽  
Spin Resonance

The active materials of organic solar cells are widely recognized to show closed-shell singlet ground state and their electron spin resonance signals are attributed to the defects and impurities. Herein, we disclose the inherent open-shell singlet ground state of donors and the closed-shell structure of acceptors via the combination of variable temperature NMR, electron spin resonance, superconducting quantum interference device and theoretical calculation, providing a new perspective to understand the intrinsic molecular structure in organic solar cells.

5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State

2004 ◽  
Vol 43 (6) ◽  
pp. 742-745 ◽  
Author(s):  
Lyudmila V. Slipchenko ◽  
Tamara E. Munsch ◽  
Paul G. Wenthold ◽  
Anna I. Krylov
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Doublet Ground State
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