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Volumn 100, Issue 24, 1996, Pages 10337-10354

Dipole solvation in nondipolar solvents: Experimental studies of reorganization energies and solvation dynamics

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EID: 33646102263     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953110e     Document Type: Article
Times cited : (467)

References (92)
  • 10
    • 0002200553 scopus 로고
    • Barbara, P. F.; Jarzeba, W. Adv. Photochem. 1990, 15, 1. For more up-to-date references to recent papers in this field, see refs 4 and 5.
    • (1990) Adv. Photochem. , vol.15 , pp. 1
    • Barbara, P.F.1    Jarzeba, W.2
  • 14
    • 33748532792 scopus 로고    scopus 로고
    • note
    • -1 level.
  • 26
    • 84986513563 scopus 로고
    • Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304. In fact, the slight overestimation of dipole moments is often looked on as an advantage when performing condensed phase simulations.
    • (1981) J. Comput. Chem. , vol.2 , pp. 304
    • Cox, S.R.1    Williams, D.E.2
  • 28
    • 0344384721 scopus 로고    scopus 로고
    • Chang and Castner [Chang, Y. J.; Castner, E. W., Jr. J. Phys. Chem. 1996, 100, 2684] have recently performed calculations of the dipole and quadrupole moments of three of the solvents studied here using a higher level of theory (6-3IG** BYLP-DFT). Their results are all within 10% of the ones presented here.
    • (1996) J. Phys. Chem. , vol.100 , pp. 2684
    • Chang, Y.J.1    Castner Jr., E.W.2
  • 29
    • 0003610181 scopus 로고
    • Oxord: New York
    • Extensive reviews of experimental values of quadrupole moment tensors include: Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Oxord: New York, 1984; Vol. 1.
    • (1984) Theory of Molecular Fluids , vol.1
    • Gray, C.G.1    Gubbins, K.E.2
  • 47
    • 33748522340 scopus 로고    scopus 로고
    • Communication with Douglas Fox of Gaussian Inc.
    • Communication with Douglas Fox of Gaussian Inc.
  • 56
    • 0004314823 scopus 로고
    • Semichem Inc., 7128 Summit, Shawnee, KS 66216
    • AMPAC 5.0, Semichem Inc., 7128 Summit, Shawnee, KS 66216, 1994.
    • (1994) AMPAC 5.0
  • 57
    • 33748527159 scopus 로고    scopus 로고
    • The semiempirical calculations were all carried out in the geometry optimized for the So state
    • The semiempirical calculations were all carried out in the geometry optimized for the So state.
  • 62
    • 84986531941 scopus 로고
    • 23b recommended a scaling factor of 1.42 when determining ESP fit charges from MNDO calculations. Merz [Merz, K. M. J. Comput. Chem. 1992, 13, 749] later revised this value to 1.35 for molecules containing C, H, O, and N atoms.
    • (1992) J. Comput. Chem. , vol.13 , pp. 749
    • Merz, K.M.1
  • 63
    • 33748538667 scopus 로고    scopus 로고
    • note
    • 23b We also found the components of the quadrupole tensor were in relatively poor agreement with the ab initio values even though the overall magnitude 〈Q〉 = 21.5 matched rather well. For these reasons, using the MNDO-CI charges with appropriate scaling seems to offer the best choice for the present purposes.
  • 68
    • 85087247864 scopus 로고    scopus 로고
    • note
    • 23 was used in the previous study, whereas we employ the value of 1.24 determined specifically for C153 in the present work.
  • 69
    • 33748580964 scopus 로고    scopus 로고
    • note
    • 46 Thus, if one corrected the simulations for the missing electronic polarizability of the solvent, rather than being 10-20% too large, the calculated values would be ∼20% too small compared to the experimental values. In either case, the agreement is rather good, lending confidence in the potential models employed.
  • 70
    • 33748559065 scopus 로고    scopus 로고
    • note
    • 1 state, the deviation from an isotropic orientational distribution is relatively minor. The effect of this small anisotropy on the energy fluctuations of interest here is probably negligible.
  • 79
    • 33748565298 scopus 로고    scopus 로고
    • However, in some cases, such as propylene carbonate studied in ref 12, viscoelastic and dielectric theories can also lead to very similar predictions
    • However, in some cases, such as propylene carbonate studied in ref 12, viscoelastic and dielectric theories can also lead to very similar predictions.
  • 85
    • 33748561122 scopus 로고    scopus 로고
    • Private communications
    • Raineri, F. O. Private communications.
    • Raineri, F.O.1
  • 88
    • 33748577200 scopus 로고    scopus 로고
    • Interaction-Induced Contributions to Polarizability Anisotropy Relaxation in Polar Liquids
    • in press
    • Ladanyi, B. M.; Liang, Y. Q. Interaction-Induced Contributions to Polarizability Anisotropy Relaxation in Polar Liquids. J. Chem. Phys., in press.
    • J. Chem. Phys.
    • Ladanyi, B.M.1    Liang, Y.Q.2
  • 91
    • 33748539688 scopus 로고
    • Davies, M., Ed.; The Chemical Society: London
    • Kielich, S. In Specialist Periodical Reports; Davies, M., Ed.; The Chemical Society: London, 1972; Vol. 1.
    • (1972) Specialist Periodical Reports , vol.1
    • Kielich, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.