메뉴 건너뛰기




Volumn 129, Issue 4, 2007, Pages 839-845

Rotational dynamics in a crystalline molecular gyroscope by variable-temperature 13C NMR, 2H NMR, X-ray diffraction, and force field calculations

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC DISPLACEMENT PARAMETERS (ADP); FORCE FIELD CALCULATIONS; MOLECULAR MECHANICS; ROTATIONAL DYNAMICS;

EID: 33846568566     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja064325c     Document Type: Article
Times cited : (57)

References (89)
  • 6
    • 26444599658 scopus 로고    scopus 로고
    • (a) Siegel, J. Science 2005, 5745, 63-64.
    • (2005) Science , vol.5745 , pp. 63-64
    • Siegel, J.1
  • 20
    • 0004240038 scopus 로고    scopus 로고
    • Feringa, B. L, Ed, Wiley-VCH Verlag GmbH: Weinheim, Germany
    • (b) Irie, M. In Molecular Switches; Feringa, B. L., Ed.; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2001; pp 37-62.
    • (2001) Molecular Switches , pp. 37-62
    • Irie, M.1
  • 26
    • 33846642681 scopus 로고    scopus 로고
    • 45th ed, Lauring Publishing Co, Pittsfield, MA
    • (e) Laurin, T. C. The Photonics Dictionary, 45th ed.; Lauring Publishing Co.: Pittsfield, MA, 1999; p D-107.
    • (1999) The Photonics Dictionary
    • Laurin, T.C.1
  • 35
    • 33746319506 scopus 로고    scopus 로고
    • For molecular gyroscopes based on transition-metal complexes please see: a
    • For molecular gyroscopes based on transition-metal complexes please see: (a) Wang, L.; Hampel, F.; Gladysz, J. A. Angew. Chem., Int. Ed. 2006, 45, 4372-4375.
    • (2006) Angew. Chem., Int. Ed , vol.45 , pp. 4372-4375
    • Wang, L.1    Hampel, F.2    Gladysz, J.A.3
  • 38
    • 18044376803 scopus 로고    scopus 로고
    • The terminology used here to describe the components of an artificial molecular rotor was recently suggested by Kottas et al, Kottas, G. S, Clarke, L. I, Horinek, D, Michl, J. Chem. Rev. 2005, 105, 1281-1376
    • The terminology used here to describe the components of an artificial molecular rotor was recently suggested by Kottas et al.: Kottas, G. S.; Clarke, L. I.; Horinek, D.; Michl, J. Chem. Rev. 2005, 105, 1281-1376.
  • 45
    • 1642538257 scopus 로고    scopus 로고
    • Khuong, T.-A.; V.; Zepeda, L. G.; Ruiz, R.; Khan, S. I.; Garcia-Garibay, M. A. Cryst. Growth Des. 2004, 4, 15-18.
    • Khuong, T.-A.; V.; Zepeda, L. G.; Ruiz, R.; Khan, S. I.; Garcia-Garibay, M. A. Cryst. Growth Des. 2004, 4, 15-18.
  • 49
    • 0001556821 scopus 로고
    • For reviews and examples of the CPMAS experiment please see: a
    • For reviews and examples of the CPMAS experiment please see: (a) Schaefer, J.; Stejskal, E. O. Top. Carbon-13 NMR Spectrosc. 1979, 3, 283-324.
    • (1979) Top. Carbon-13 NMR Spectrosc , vol.3 , pp. 283-324
    • Schaefer, J.1    Stejskal, E.O.2
  • 54
    • 33646473838 scopus 로고    scopus 로고
    • Kitchin, S. J.; Xu, M.; Serrano-Gonzalez, H.; Coates, L. J.; Zaka, Ahmed, S.; Glidewell, C.; Harris, K. D. J. Solid State Chem. 2006, 179, 1335-1338.
    • (f) Kitchin, S. J.; Xu, M.; Serrano-Gonzalez, H.; Coates, L. J.; Zaka, Ahmed, S.; Glidewell, C.; Harris, K. D. J. Solid State Chem. 2006, 179, 1335-1338.
  • 55
    • 33846627804 scopus 로고    scopus 로고
    • gNMR, version 5.0; Adept Scientific, Inc, Bethesda, MD, 2003
    • gNMR, version 5.0; Adept Scientific, Inc.: Bethesda, MD, 2003.
  • 56
    • 33846626466 scopus 로고    scopus 로고
    • Small adjustments to the signal intensities were used in the simulations to compensate for changes assigned to varying cross-polarization and rotating frame relaxation rates as a function of temperature
    • Small adjustments to the signal intensities were used in the simulations to compensate for changes assigned to varying cross-polarization and rotating frame relaxation rates as a function of temperature.
  • 57
    • 0027287081 scopus 로고
    • 2). The rotational frequency for a free rotor was calculated as described by Kawski: Kawski, A
    • 2). The rotational frequency for a free rotor was calculated as described by Kawski: Kawski, A. Crit. Rev. Anal. Chem. 1993, 23, 459-529.
    • (1993) Crit. Rev. Anal. Chem , vol.23 , pp. 459-529
  • 64
    • 0023416372 scopus 로고    scopus 로고
    • Wehrle, M.; Hellmann, G. P.; Spiess, H. W. Colloid Polym. Sci. 1987, 265, 815-822.
    • (a) Wehrle, M.; Hellmann, G. P.; Spiess, H. W. Colloid Polym. Sci. 1987, 265, 815-822.
  • 67
    • 33846581525 scopus 로고    scopus 로고
    • The uncertainity in the activation parameters was estimated from simulations with the highest and lowest exchange rates that reasonably matched the experimental spectra at each temperature value
    • The uncertainity in the activation parameters was estimated from simulations with the highest and lowest exchange rates that reasonably matched the experimental spectra at each temperature value.
  • 76
    • 33846614202 scopus 로고    scopus 로고
    • Structure at 100 K: a, 6.9849(10) Å, b, 10.1656(15) Å, c, 17.697(3) Å, α, 77.320(2)°, β, 82.054(2)°, γ, 73.833(2)°, V, 1173.4(3) Å3, P1, Z, 1, formula C54H46O 6·C6H6,R1, 0.0611 (2911 reflections, wR2, 0.1753 (5423 reflections, 301 parameters, Mo Kα, θfull, 26.0°, GOF, 0.962. Structure at 200 K: a, 7.0590(12) Å, b, 10.1724(17) Å, c, 17.820(3) Å, α, 77.152(3)°, β, 81.507(3)°, γ, 73.412(3)°, V, 1190.8-(3) Å3, R1, 0.0657 (2415 reflections, wR2, 0.1871 (5472 reflections, 301 parameters. Mo Kα, θfull, 26.0°, GOF, 0.939. Structure at 300 K: a, 7.116(4) Å, b, 10.145(5) Å, c, 17.823(9) Å, α, 77.253(9)°, β, 80.996(8)°, γ
    • max to 23.0°, increases the GOF to 0.879 (R1 = 0.0681 (1363 reflections), wR2 = 0.1760 (3242 reflections), 278 parameters).
  • 79
    • 33846570012 scopus 로고    scopus 로고
    • Thermal motion analysis: For the 18-carbon atom central framework, 〈ΔMSDA〉 values of 0.0039, 0.0040, and 0.0089 pm2 for the three temperatures are to be compared with mean standard deviations of Uobsd of 0.0012, 0.0015, and 0.0026 pm2, respectively, giving 〈ΔMSDA〉/〈esd-(U)〉 values of 3.2, 2.7, and 3.4. The maximum libration amplitude for the frame is 0.47, 0.79. and 0.44 deg2, with 〈φ2〉 for the phenylene ARG of 35.5(12.3, 63.7(15.2, and 123.6(26.9) deg2, agreement factors R, 0.157, 0.126, and 0.158 (for all U values, and GOF, 2.38, 2.27, and 2.16 for data sets at 100, 200, and 300 K, respectively. These libration amplitudes give barrier heights of 10.3(2.8, 10.6(2.0, and 8.0(1.3) kcal/mol. For the eight-carbon central phenylene with C4 and C4′, 〈ΔMSDA〉 values are 0.0027, 0.0039, and 0.0095 pm2 and
    • 2, respectively.
  • 89
    • 33846572898 scopus 로고    scopus 로고
    • 2 value for the fit is 0.17. Pro Fit, version 5.6.4, trial version; QuantumSoft: Uetikon am See, Switzerland
    • 2 value for the fit is 0.17. Pro Fit, version 5.6.4, trial version; QuantumSoft: Uetikon am See, Switzerland: http://www.quansoft. com.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.