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 | |
| Publication status | Published - Dec 1 2006 |
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All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry
Cite this
Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory. / Orimoto, Yuuichi; Aoki, Yuriko.
In: Journal of Chemical Theory and Computation, Vol. 2, No. 3, 01.12.2006, p. 786-796.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory
AU - Orimoto, Yuuichi
AU - Aoki, Yuriko
PY - 2006/12/1
Y1 - 2006/12/1
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.
UR - http://www.scopus.com/inward/record.url?scp=33846195910&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33846195910&partnerID=8YFLogxK
U2 - 10.1021/ct060008k
DO - 10.1021/ct060008k
M3 - Article
AN - SCOPUS:33846195910
VL - 2
SP - 786
EP - 796
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 3
ER -