Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory

Yuuichi Orimoto; Yuriko Aoki

doi:10.1021/ct060008k

Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory

Yuuichi Orimoto, Yuriko Aoki

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

It has been demonstrated that the high-spin stability of benzyl radical oligomers can be predicted without any quantum chemical calculations. This method is composed of three steps: (1) predicting the shapes of nonbonding molecular orbitals (NBMOs), (2) counting up the mixings of NBMOs, and (3) formulating the mixings for the number of radical centers (N). This treatment enables us to predict the high-spin stability evaluated by ab initio MO calculations involving the post-Hartree-Fock method or the density functional theory (DFT) method.

Original language	English
Pages (from-to)	786-796
Number of pages	11
Journal	Journal of Chemical Theory and Computation
Volume	2
Issue number	3
DOIs	https://doi.org/10.1021/ct060008k
Publication status	Published - Dec 1 2006

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/ct060008k

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abstract = "It has been demonstrated that the high-spin stability of benzyl radical oligomers can be predicted without any quantum chemical calculations. This method is composed of three steps: (1) predicting the shapes of nonbonding molecular orbitals (NBMOs), (2) counting up the mixings of NBMOs, and (3) formulating the mixings for the number of radical centers (N). This treatment enables us to predict the high-spin stability evaluated by ab initio MO calculations involving the post-Hartree-Fock method or the density functional theory (DFT) method.",

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N2 - It has been demonstrated that the high-spin stability of benzyl radical oligomers can be predicted without any quantum chemical calculations. This method is composed of three steps: (1) predicting the shapes of nonbonding molecular orbitals (NBMOs), (2) counting up the mixings of NBMOs, and (3) formulating the mixings for the number of radical centers (N). This treatment enables us to predict the high-spin stability evaluated by ab initio MO calculations involving the post-Hartree-Fock method or the density functional theory (DFT) method.

AB - It has been demonstrated that the high-spin stability of benzyl radical oligomers can be predicted without any quantum chemical calculations. This method is composed of three steps: (1) predicting the shapes of nonbonding molecular orbitals (NBMOs), (2) counting up the mixings of NBMOs, and (3) formulating the mixings for the number of radical centers (N). This treatment enables us to predict the high-spin stability evaluated by ab initio MO calculations involving the post-Hartree-Fock method or the density functional theory (DFT) method.

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