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Volumn 108, Issue 43, 2004, Pages 9417-9422

Electronically excited states of methylenecycloalkanes

Author keywords

[No Author keywords available]

Indexed keywords

RING ORBITALS; RYDBERG TRANSITIONS; TRANSITION ENERGIES; VIBRATIONAL FREQUENCY;

EID: 8344251615     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0404450     Document Type: Article
Times cited : (4)

References (33)
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    • An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
    • (1976) An. Quim. , vol.72 , pp. 201
    • Sieiro, C.1    Ponce, C.2
  • 3
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    • An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
    • (1958) J. Chem. Phys. , vol.28 , pp. 345
    • Loeffler, B.B.1    Eberlin, E.2    Pickett, L.W.3
  • 4
    • 8344229515 scopus 로고
    • Ph.D. Thesis, Yale
    • An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
    • (1974)
    • Ellison, G.B.1
  • 5
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    • Ph.D. Thesis, UCLA
    • An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
    • (1968)
    • Lee, A.T.-H.1
  • 6
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    • Ph.D. Thesis, UCLA
    • An early study of methylenecyclopropane using CNDO/CI has been reported by: Sieiro, C.; Ponce, C. An. Quim. 1976, 72, 201. The spectrum of methylenecyclobutane was reported by: Loeffler, B. B.; Eberlin, E.; Pickett, L. W. J. Chem. Phys. 1958, 28, 345. The spectra of some of these compounds have been reported in theses: Ellison, G. B. Ph.D. Thesis, Yale, 1974. Lee, A. T.-H. Ph.D. Thesis, UCLA, 1968. Demeo, D. A. Ph.D. Thesis, UCLA, 1969. Some of these data have been summarized in ref 1.
    • (1969)
    • Demeo, D.A.1
  • 7
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    • Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029. Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1994; Vol. 5, p 65.
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029
    • Stanton, J.F.1    Bartlett, R.J.2
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    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029. Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1994; Vol. 5, p 65.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 65
    • Bartlett, R.J.1    Stanton, J.F.2
  • 9
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    • note
    • 1 transitions in addition to the strong π-π* transition, and the observed oscillator strength is the sum of the three.
  • 10
    • 0006621384 scopus 로고
    • Wiberg, K. B.; Hadad, C. M.; Foresman, J. B.; Chupka, W. A. J. Phys. Chem. 1992, 96, 10756. They are derived from the standard 6-311++G** basis set by adding: C 0 sp 11.00 0.014600 1.01.0 sp 11.00 0.0048671.01.0 **** H 0 s 1. 0.012000 1.0 s 1.0 0.0040001.0 **** This gives the (3+,3+) set. The (2+,2+) set uses only the first of these coefficients.
    • (1992) J. Phys. Chem. , vol.96 , pp. 10756
    • Wiberg, K.B.1    Hadad, C.M.2    Foresman, J.B.3    Chupka, W.A.4
  • 11
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    • TDDFT using either B3LYP or B3P86 is much less successful then EOM-CCSD in reproducing the observed transitions. Of the simple methods, CIS was found to be the more successful in reproducing the experiments. The results for different levels of theory are compared in Figure S1 in the Supporting Information. Whereas CIS frequently gives fairly good estimates of the lower energy transitions for alkenes, it should be noted that this is not the case with carbonyl compound where TDDFT is more successful (Wiberg, K. B.; Stratman, R. E.; Frisch, M. J. Chem. Phys. Lett. 1998, 297, 60).
    • (1998) J. Chem. Phys. Lett. , vol.297 , pp. 60
    • Wiberg, K.B.1    Stratman, R.E.2    Frisch, M.3
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    • Condon, E. U. Phys. Rev. 1926, 28, 1182; 1928, 32, 858.
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    • Condon, E. U. Phys. Rev. 1926, 28, 1182; 1928, 32, 858.
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    • Reference 5 and unpublished results, this laboratory
    • Reference 5 and unpublished results, this laboratory.
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    • Wiberg, K. B.; Wang, Y.-g., to be published
    • Wiberg, K. B.; Wang, Y.-g., to be published.
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    • Ph.D. Thesis, Yale
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    • (1974)
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.