Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects

Xun Zhu; Yuriko Aoki

doi:10.1016/j.cplett.2015.07.060

Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects

Xun Zhu, Yuriko Aoki

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

3 Citations (Scopus)

Abstract

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-L_min method that combined the MMELG-PCM method and the L_min 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.

Original language	English
Pages (from-to)	143-147
Number of pages	5
Journal	Chemical Physics Letters
Volume	637
DOIs	https://doi.org/10.1016/j.cplett.2015.07.060
Publication status	Published - Aug 22 2015

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2015.07.060

Fingerprint Dive into the research topics of 'Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects'. Together they form a unique fingerprint.

Cite this

@article{dbee50a0b868486aab89f4a770bb1089,

title = "Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects",

abstract = "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.",

author = "Xun Zhu and Yuriko Aoki",

note = "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.",

year = "2015",

month = aug,

day = "22",

doi = "10.1016/j.cplett.2015.07.060",

language = "English",

volume = "637",

pages = "143--147",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

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.

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.

UR - http://www.scopus.com/inward/record.url?scp=84939796899&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84939796899&partnerID=8YFLogxK

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 -