TY - JOUR
T1 - Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects
AU - Zhu, Xun
AU - Aoki, Yuriko
N1 - Funding Information:
This work was supported by a grant-in-aid from the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) , Grant-in-Aid for Scientific Research(A) No. 23245005 and by the Group CREST, Japan Science and Technology Agency (JST) . The calculations were performed on the Linux cluster in our laboratory at Kyushu University.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/8/22
Y1 - 2015/8/22
N2 - When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.
AB - When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.
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U2 - 10.1016/j.cplett.2015.07.060
DO - 10.1016/j.cplett.2015.07.060
M3 - Article
AN - SCOPUS:84939796899
VL - 637
SP - 143
EP - 147
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -