1999
DOI: 10.1063/1.479317
|View full text |Cite
|
Sign up to set email alerts
|

Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer

Abstract: Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

0
43
0

Year Published

2000
2000
2017
2017

Publication Types

Select...
7

Relationship

1
6

Authors

Journals

citations
Cited by 49 publications
(43 citation statements)
references
References 99 publications
0
43
0
Order By: Relevance
“…(iv) The CT of Cu(II) is much larger than that of Mn(II). (v) For evaluating the J ab values for d –π– d conjugated systems as well as p –π– p conjugated systems 8, 9, it is necessary to calculate at UCCSD(T) level in post‐HF methods. (vi) UB2LYP calculation can reproduce the J ab values for d –π– d conjugated systems.…”
Section: Discussionmentioning
confidence: 99%
See 2 more Smart Citations
“…(iv) The CT of Cu(II) is much larger than that of Mn(II). (v) For evaluating the J ab values for d –π– d conjugated systems as well as p –π– p conjugated systems 8, 9, it is necessary to calculate at UCCSD(T) level in post‐HF methods. (vi) UB2LYP calculation can reproduce the J ab values for d –π– d conjugated systems.…”
Section: Discussionmentioning
confidence: 99%
“…It is well known that oligocarbenes and oligoradicals linked with m ‐phenylenes have high‐spin (HS) ground states 5–9. From many theoretical and experimental studies, it is found that spin polarization (SP) and spin delocalization (SD) effects play important roles in the alignment of the spins on organic magnets 10–12.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…[26][27][28][29][30] In all of these calculations, the triplet states were consistently below the energy of the singlets. This would imply that the magnetic interaction between two dimers should be ferromagnetic.…”
Section: Unexpected Magnetic Properties Of La 3 Re 2 O 10mentioning
confidence: 99%
“…This UHF scheme is also required for calculations on high-spin polymers, 24 and for characterizing the dissociation/stretching of a polymer.…”
Section: -Polybutadienementioning
confidence: 99%