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Volumn 137, Issue 18, 2015, Pages 5955-5960

Switching Closed-Shell to Open-Shell Phenalenyl: Toward Designing Electroactive Materials

Author keywords

[No Author keywords available]

Indexed keywords

CATHODES; CHLORINE COMPOUNDS; ELECTRON TRANSPORT PROPERTIES; FREE RADICAL REACTIONS; FUEL CELLS; SHELLS (STRUCTURES);

EID: 84929378766     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b00272     Document Type: Article
Times cited : (51)

References (26)
  • 4
    • 0016789773 scopus 로고
    • Haddon, R. C. Nature 1975, 256, 394 - 396
    • (1975) Nature , vol.256 , pp. 394-396
    • Haddon, R.C.1
  • 22
    • 84929342014 scopus 로고    scopus 로고
    • note
    • Considering metal-centred reduction, high-spin (hs) Fe(III) in 4 may get reduced to hs Fe(II) or low-spin (ls) Fe(II) abbreviated as 4 -1. For calculation, hsFe(II) was considered because the ground-state energy difference between 4 with lsFe(II) was found to be more than 100 KJ mol-1, whereas for hsFe(II), it's <10 KJmol-1. Spin expectation value for 4 and 4 -1 are 〈S2〈 = 8.7500 and 〈S2〈 = 6.004, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.