메뉴 건너뛰기




Volumn 114, Issue 18, 2010, Pages 5928-5931

Identification of benzenoid and quinonoid structures by through-space NMR shieldings (TSNMRS)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITIES; BENZOQUINONES; ISOCHEMICAL SHIELDING SURFACES; NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; PENTACENES; PERTURBATION METHOD;

EID: 77952218848     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101429n     Document Type: Article
Times cited : (20)

References (36)
  • 32
    • 3142565573 scopus 로고    scopus 로고
    • note
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • Gaussian 03
  • 35
    • 77952185326 scopus 로고    scopus 로고
    • The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if DFT or HF calculations are applied is this true; in the case of electron correlation calculations, the "ghost atoms" get their own electron density and show some influence on the energy of the studied molecule. In these cases, the TSNMRS surfaces are heavily distorted
    • The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if DFT or HF calculations are applied is this true; in the case of electron correlation calculations, the "ghost atoms" get their own electron density and show some influence on the energy of the studied molecule. In these cases, the TSNMRS surfaces are heavily distorted.
  • 36
    • 84861223159 scopus 로고    scopus 로고
    • Tripos, Inc.: St. Louis, MO
    • SYBYL 7.3; Tripos, Inc.: St. Louis, MO, 2007.
    • (2007) SYBYL 7.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.