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Volumn 105, Issue 15, 2001, Pages 3934-3939

The triplet potential energy surface of s-frans-2,4-hexadiene. A comparison of theory and experiment

Author keywords

[No Author keywords available]

Indexed keywords

PHOTOISOMERIZATIONS; POTENTIAL ENERGY SURFACE (PES);

EID: 0035912420     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003904f     Document Type: Article
Times cited : (15)

References (59)
  • 1
    • 0012236925 scopus 로고
    • (a) Hückel, E. Z. Phys. 1932, 76, 628-648.
    • (1932) Phys. , vol.76 , pp. 628-648
    • Hückel, E.Z.1
  • 24
    • 33645847085 scopus 로고    scopus 로고
    • Theoretical calculations were performed by using the Gaussian 98 program system (ref 13b, c) with gradient geometry optimization.
    • (a) Theoretical calculations were performed by using the Gaussian 98 program system (ref 13b, c) with gradient geometry optimization.
  • 34
    • 0003418036 scopus 로고
    • Yarkony, D. R., Ed; World Scientific: Singapore
    • Schlegel, H. B. In: Modern Electronic Structure Theory, Yarkony, D. R., Ed; World Scientific: Singapore, 1995; p 459.
    • (1995) Modern Electronic Structure Theory , pp. 459
    • In, S.H.B.1
  • 52
    • 0001516580 scopus 로고    scopus 로고
    • 2> is the expectation value of the total spin operator. Transition structures on the ground-state So surface have been optimized using the unrestricted UB3LYP method with guess = mix. The applicability and good performance of the spin-unrestricted DFT for the description of rotation about double bonds has been demonstrated for linear polyenes (including 1,3-butadiene) and for retinal Schiff base models in Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A. Mol. Phys. 1997, 92, 359-364
    • (1997) Mol. Phys. , vol.92 , pp. 359-364
    • Bernardi, F.1    Garavelli, M.2    Olivucci, M.3    Robb, M.A.4
  • 54
    • 45449124752 scopus 로고
    • 2> = 1), allowing the use of total energies of the singlet TSs without the spin-projection procedure described in Yamasuchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537-542
    • (1988) Chem. Phys. Lett. , vol.149 , pp. 537-542
    • Yamasuchi, K.1    Jensen, F.2    Dorigo, A.3    Houk, K.N.4
  • 56
    • 0034693211 scopus 로고    scopus 로고
    • For relevant recent articles that conclude that DFT results on singlet biradicals are satisfactory see also Bradley, A. Z.; Kociorek, M. G.; Johnson, R. P. J. Org. Chem. 2000, 65, 7134-7138
    • (2000) J. Org. Chem. , vol.65 , pp. 7134-7138
    • Bradley, A.Z.1    Kociorek, M.G.2    Johnson, R.P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.