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Volumn 133, Issue 13, 2011, Pages 4750-4753

Triplet ground state derivative of aza- m -xylylene diradical with large singlet-triplet energy gap

Author keywords

[No Author keywords available]

Indexed keywords

DIRADICALS; ORGANIC MOLECULES; REACTIVE INTERMEDIATE; ROOM TEMPERATURE; SINGLET STATE; SINGLET-TRIPLET ENERGY GAP; TIME-SCALES; TRIPLET STATE;

EID: 79953840388     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja200708b     Document Type: Article
Times cited : (71)

References (42)
  • 21
    • 0038626673 scopus 로고    scopus 로고
    • revision E.01; Gaussian, Inc.: Wallingford, CT
    • Frisch, M. J.; Gaussian 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03
    • Frisch, M.J.1
  • 22
    • 79953837024 scopus 로고    scopus 로고
    • ST values; diradical 1, aza- m -xylylene, and m -xylylene were treated at the UB3LYP/6-311+G(d,p) + ZPVE level and the OHPQ diradical at the UB3LYP/6-311G(d,p) + ZPVE level
    • ST values; diradical 1, aza- m -xylylene, and m -xylylene were treated at the UB3LYP/6-311+G(d,p) + ZPVE level and the OHPQ diradical at the UB3LYP/6-311G(d,p) + ZPVE level.
  • 24
    • 79953875609 scopus 로고    scopus 로고
    • ST were not significant (see Figure S15 and Table S3 in the SI)
    • ST were not significant (see Figure S15 and Table S3 in the SI).
  • 27
  • 35
    • 79953853601 scopus 로고    scopus 로고
    • The D and A tensors were calculated at the B3LYP/EPR-II level on the basis of electron spin-spin dipolar coupling
    • The D and A tensors were calculated at the B3LYP/EPR-II level on the basis of electron spin-spin dipolar coupling.
  • 36
    • 33751323830 scopus 로고    scopus 로고
    • -1 in m -xylylene. See
    • -1 in m -xylylene. See: Sinnecker, S.; Neese, F. J. Phys. Chem. A 2006, 110, 12267-12275
    • (2006) J. Phys. Chem. A , vol.110 , pp. 12267-12275
    • Sinnecker, S.1    Neese, F.2
  • 37
    • 0037855229 scopus 로고    scopus 로고
    • -1 for m -xylylene was computed at the CASSCF(6,6)/cc-pVDZ level. See
    • -1 for m -xylylene was computed at the CASSCF(6,6)/cc-pVDZ level. See: Havlas, Z.; Michl, J. J. Chem. Soc., Perkin Trans. 2 1999, 2299-2303
    • (1999) J. Chem. Soc., Perkin Trans. 2 , pp. 2299-2303
    • Havlas, Z.1    Michl, J.2
  • 38
    • 79953882728 scopus 로고    scopus 로고
    • -1
    • -1.
  • 42
    • 79953904265 scopus 로고    scopus 로고
    • In the presence of oxygen, the nitroxide diradical corresponding to 2 would be expected because N - tert -butylanilino monoradicals react with oxygen to provide nitroxides (see ref 15). However, we isolated only diamagnetic products (see the SI)
    • In the presence of oxygen, the nitroxide diradical corresponding to 2 would be expected because N-tert -butylanilino monoradicals react with oxygen to provide nitroxides (see ref 15). However, we isolated only diamagnetic products (see the SI).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.