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Radical orbital switching

A technology of free radicals and molecular orbitals, which is applied in the fields of sugar derivatives, organic chemistry, and compounds of Group 5/15 elements of the periodic table, etc., and can solve problems such as unknown energy order

Inactive Publication Date: 2015-12-30
AUSTRALIEN NAT UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0006] However, in these compounds, it is unknown to control the energy order of the molecular orbitals by any simple and direct physical or chemical method

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0506] Example 1 | The experimental single reference molecular orbital of the charged radical anion.

[0507] UHF / STO-3G (left) and UM06-2X / 6-31+G(d) (right) spins of experimental carboxy-peroxy radicals (above) and carboxy-nitroxide radicals (bottom) Density (transparent surface), and alpha and beta molecular orbitals (solid surface). The numbers in bold are the orbital numbers (in order of increasing energy), and the numbers in italics are the orbital energy. The underlined numbers correspond to single-occupied molecular orbitals.

[0508]

Embodiment 2

[0509] Example 2 | Experimental MCSCF and MRPT2 molecular orbitals of ectopic radical anions.

[0510] MCSCF(9,5) / 6-31+G(d) and MRPT2(9,5) / 6-31+G of experimental carboxy-peroxy radicals (left) and carboxy-nitroxide radicals (right) (d) Optimized molecular configuration.

[0511]

Embodiment 3

[0512] Example 3 | Experimental CASSCF molecular orbitals of ectopic radical anions.

[0513] Experimental CASSCF(7,8) / STO-3G optimized molecular orbitals of carboxy-peroxy radicals (left) and carboxy-nitroxide radicals (right), and the main configurations under the eigenvalues, the eigenvalues Represented by bold.

[0514]

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Abstract

Described herein are distonic radical anion species of formula (I): RAD-L-NEG; wherein RAD is a group comprising a radical; NEG is a group comprising an anion, which is capable of bonding to a proton or other cation; L is a linker that links NEG to RAD; and the radical of RAD is not [pi]-conjugated to the anion of NEG.

Description

Technical field [0001] The present invention relates to the orbital conversion of free radicals; in particular, the controllable and reversible conversion of a single-occupied molecular orbital (SOMO) from a high energy level (ie, the highest occupied molecular orbital (HOMO)) to a lower energy level through direct physical or chemical methods application. Background of the invention [0002] It is well known that open-shell species, ie, free radicals, contain molecular orbitals (MO) (single-occupied molecular orbitals, or SOMO) of unpaired electrons, which are usually the highest occupied molecular orbitals (HOMO) in energy. [0003] In other words, the electronic configuration of atoms or molecules generally conforms to the principle of construction, which literally means the law of "combination": "At most two electrons enter the orbit in the order of increasing orbital energy." [0004] However, there are a limited number of open-shell molecules, which do not conform to the "norm...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): C07B61/00C07D211/94C07D207/46C07D209/44C07F9/547C07F11/00
CPCA61P39/06A61P43/00C07D207/46C07D209/46C07D211/94C07D211/96C07D221/12C07F9/091C07F9/3808C07F9/572C07F9/65616C07F9/65685C07H19/207C07F9/5325C07F9/59
Inventor 米歇尔·路易丝·库特加娜·格利奥威
Owner AUSTRALIEN NAT UNIV