ICCAS OpenIR
Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals
Zhang, JP; Zhang, H; Wang, LM; Wang, RS; Wang, LX
2000-10-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume43Issue:5Pages:524-530
AbstractThe singlet-triplet splitting energy gap DeltaE(S.T) = E-S - E-T is calculated for the ortho-, meta-, and para-xylylenes and their heteroatomic analogous by means of AM1-CI approach. It is shown that when the radical centers R-.(R-.=H2C.-,H2N.+- or HN.-) are twisted sufficiently Tar out of conjugation with the benzene ring, DeltaE(S.T) tends to zero or is negative, i.e, ortho-, meta-, and para-phenylenes turn into weak ferromagnetic or antiferromagnetic coupling unit, while they are strong ferromagnetic (meta-isomers) or antiferromagnetic (ortho-, para-isomers) coupling units under planar conformation. It is suggested that serious twisted conformation is not recommended candidate for the design of novel high-spin molecules with stable high-spin ground states by ortho- or para-phenylene coupling unit.
KeywordHigh-spin Molecule Biradical Xylylene Am1-ci Twisted Conformation
Indexed BySCI
Language英语
WOS IDWOS:000165164300009
PublisherSCIENCE PRESS
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76498
Collection中国科学院化学研究所
Corresponding AuthorZhang, JP
Affiliation1.NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China
2.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China
Recommended Citation
GB/T 7714
Zhang, JP,Zhang, H,Wang, LM,et al. Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2000,43(5):524-530.
APA Zhang, JP,Zhang, H,Wang, LM,Wang, RS,&Wang, LX.(2000).Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals.SCIENCE IN CHINA SERIES B-CHEMISTRY,43(5),524-530.
MLA Zhang, JP,et al."Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals".SCIENCE IN CHINA SERIES B-CHEMISTRY 43.5(2000):524-530.
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