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Volumn 9, Issue 4, 2013, Pages 1880-1884

The optical rotation of methyloxirane in aqueous solution: A never ending story?

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EID: 84875998236     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400061z     Document Type: Article
Times cited : (81)

References (42)
  • 1
    • 80052804871 scopus 로고    scopus 로고
    • Modeling solvent effects on chiroptical properties
    • Mennucci, B.; Cappelli, C.; Cammi, R.; Tomasi, J. Modeling solvent effects on chiroptical properties Chirality 2011, 23, 717-729
    • (2011) Chirality , vol.23 , pp. 717-729
    • Mennucci, B.1    Cappelli, C.2    Cammi, R.3    Tomasi, J.4
  • 3
    • 84962408518 scopus 로고    scopus 로고
    • Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
    • Egidi, F.; Barone, V.; Bloino, J.; Cappelli, C. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model J. Chem. Theory Comput. 2012, 8, 585-597
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 585-597
    • Egidi, F.1    Barone, V.2    Bloino, J.3    Cappelli, C.4
  • 4
    • 33845739396 scopus 로고    scopus 로고
    • Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water
    • Mukhopadhyay, P.; Zuber, G.; Goldsmith, M.-R.; Wipf, P.; Beratan, D. N. Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water ChemPhysChem 2006, 7, 2483-2486
    • (2006) ChemPhysChem , vol.7 , pp. 2483-2486
    • Mukhopadhyay, P.1    Zuber, G.2    Goldsmith, M.-R.3    Wipf, P.4    Beratan, D.N.5
  • 5
    • 48549095598 scopus 로고    scopus 로고
    • Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies
    • Losada, M.; Nguyen, P.; Xu, Y. Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies J. Phys. Chem. A 2008, 112, 5621-5627
    • (2008) J. Phys. Chem. A , vol.112 , pp. 5621-5627
    • Losada, M.1    Nguyen, P.2    Xu, Y.3
  • 6
    • 34548313823 scopus 로고    scopus 로고
    • Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation
    • Mukhopadhyay, P.; Zuber, G.; Wipf, P.; Beratan, D. Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation Angew. Chem., Int. Ed. 2007, 46, 6450-6452
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 6450-6452
    • Mukhopadhyay, P.1    Zuber, G.2    Wipf, P.3    Beratan, D.4
  • 8
    • 38049008054 scopus 로고    scopus 로고
    • Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
    • Kongsted, J.; Ruud, K. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants Chem. Phys. Lett. 2008, 451, 226-232
    • (2008) Chem. Phys. Lett. , vol.451 , pp. 226-232
    • Kongsted, J.1    Ruud, K.2
  • 9
    • 0037442980 scopus 로고    scopus 로고
    • Conformational Effects on Optical Rotation. 3-Substituted 1-Butenes
    • Wiberg, K. B.; Vaccaro, P. H.; Cheeseman, J. R. Conformational Effects on Optical Rotation. 3-Substituted 1-Butenes J. Am. Chem. Soc. 2003, 125, 1888-1896
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 1888-1896
    • Wiberg, K.B.1    Vaccaro, P.H.2    Cheeseman, J.R.3
  • 10
    • 20644438006 scopus 로고    scopus 로고
    • The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane
    • Ruud, K.; Zanasi, R. The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane Angew. Chem., Int. Ed. 2005, 44, 3594-3596
    • (2005) Angew. Chem., Int. Ed. , vol.44 , pp. 3594-3596
    • Ruud, K.1    Zanasi, R.2
  • 11
    • 38349003047 scopus 로고    scopus 로고
    • A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties
    • Mort, B. C.; Autschbach, J. A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties ChemPhysChem 2008, 9, 159-170
    • (2008) ChemPhysChem , vol.9 , pp. 159-170
    • Mort, B.C.1    Autschbach, J.2
  • 12
    • 31444441389 scopus 로고    scopus 로고
    • Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide
    • Kongsted, J.; Pedersen, T. B.; Jensen, L.; Hansen, A. E.; Mikkelsen, K. V. Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide J. Am. Chem. Soc. 2006, 128, 976-982
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 976-982
    • Kongsted, J.1    Pedersen, T.B.2    Jensen, L.3    Hansen, A.E.4    Mikkelsen, K.V.5
  • 13
    • 4444383717 scopus 로고    scopus 로고
    • Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
    • Tam, M. C.; Russ, N. J.; Crawford, T. D. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane J. Chem. Phys. 2004, 121, 3550-3557
    • (2004) J. Chem. Phys. , vol.121 , pp. 3550-3557
    • Tam, M.C.1    Russ, N.J.2    Crawford, T.D.3
  • 14
    • 80052308347 scopus 로고    scopus 로고
    • Basis Set Dependence of Coupled Cluster Optical Rotation Computations
    • Mach, T. J.; Crawford, T. D. Basis Set Dependence of Coupled Cluster Optical Rotation Computations J. Phys. Chem. A 2011, 115, 10045-10051
    • (2011) J. Phys. Chem. A , vol.115 , pp. 10045-10051
    • MacH, T.J.1    Crawford, T.D.2
  • 15
    • 80053893525 scopus 로고    scopus 로고
    • Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark
    • Srebro, M.; Govind, N.; de Jong, W. A.; Autschbach, J. Optical Rotation Calculated with Time-Dependent Density Functional Theory: the OR45 Benchmark J. Phys. Chem. A 2011, 115, 10930-10949
    • (2011) J. Phys. Chem. A , vol.115 , pp. 10930-10949
    • Srebro, M.1    Govind, N.2    De Jong, W.A.3    Autschbach, J.4
  • 16
    • 84961980477 scopus 로고    scopus 로고
    • Quantum mechanical continuum solvation models
    • Tomasi, J.; Mennucci, B.; Cammi, R. Quantum mechanical continuum solvation models Chem. Rev. 2005, 105, 2999-3093
    • (2005) Chem. Rev. , vol.105 , pp. 2999-3093
    • Tomasi, J.1    Mennucci, B.2    Cammi, R.3
  • 17
    • 84961986887 scopus 로고    scopus 로고
    • Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
    • Barone, V.; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, C.; Lipparini, F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments Phys. Chem. Chem. Phys. 2012, 14, 12404-12422
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 12404-12422
    • Barone, V.1    Baiardi, A.2    Biczysko, M.3    Bloino, J.4    Cappelli, C.5    Lipparini, F.6
  • 18
    • 84962374926 scopus 로고    scopus 로고
    • Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
    • Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects J. Chem. Phys. 2011, 135, 104505
    • (2011) J. Chem. Phys. , vol.135 , pp. 104505
    • Cappelli, C.1    Lipparini, F.2    Bloino, J.3    Barone, V.4
  • 20
    • 84869073604 scopus 로고    scopus 로고
    • Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
    • Lipparini, F.; Cappelli, C.; Scalmani, G.; De Mitri, N.; Barone, V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4270-4278
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4270-4278
    • Lipparini, F.1    Cappelli, C.2    Scalmani, G.3    De Mitri, N.4    Barone, V.5
  • 21
    • 84869073199 scopus 로고    scopus 로고
    • Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian
    • Lipparini, F.; Cappelli, C.; Barone, V. Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4153-4165
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4153-4165
    • Lipparini, F.1    Cappelli, C.2    Barone, V.3
  • 22
    • 80755176428 scopus 로고    scopus 로고
    • Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
    • Lipparini, F.; Barone, V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation J. Chem. Theory Comput. 2011, 7, 3711-3724
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3711-3724
    • Lipparini, F.1    Barone, V.2
  • 23
    • 36448999850 scopus 로고
    • Dynamical fluctuating charge force fields: Application to liquid water
    • Rick, S. W.; Stuart, S. J.; Berne, B. J. Dynamical fluctuating charge force fields: Application to liquid water J. Chem. Phys. 1994, 101, 6141-6156
    • (1994) J. Chem. Phys. , vol.101 , pp. 6141-6156
    • Rick, S.W.1    Stuart, S.J.2    Berne, B.J.3
  • 25
    • 84962421686 scopus 로고    scopus 로고
    • The Hartree-Fock calculation of the magnetic properties of molecular solutes
    • Cammi, R. The Hartree-Fock calculation of the magnetic properties of molecular solutes J. Chem. Phys. 1998, 109, 3185-3196
    • (1998) J. Chem. Phys. , vol.109 , pp. 3185-3196
    • Cammi, R.1
  • 26
    • 84962394090 scopus 로고    scopus 로고
    • Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
    • Cammi, R.; Mennucci, B.; Tomasi, J. Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model J. Chem. Phys. 1999, 110, 7627-7638
    • (1999) J. Chem. Phys. , vol.110 , pp. 7627-7638
    • Cammi, R.1    Mennucci, B.2    Tomasi, J.3
  • 27
    • 84961985847 scopus 로고    scopus 로고
    • Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
    • Barone, V.; Cossi, M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model J. Phys. Chem. A 1998, 102, 1995-2001
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1995-2001
    • Barone, V.1    Cossi, M.2
  • 28
    • 84962349001 scopus 로고    scopus 로고
    • Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
    • Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model J. Comput. Chem. 2003, 24, 669-681
    • (2003) J. Comput. Chem. , vol.24 , pp. 669-681
    • Cossi, M.1    Rega, N.2    Scalmani, G.3    Barone, V.4
  • 29
    • 22944477761 scopus 로고    scopus 로고
    • Anharmonic vibrational properties by a fully automated second-order perturbative approach
    • Barone, V. Anharmonic vibrational properties by a fully automated second-order perturbative approach J. Chem. Phys. 2005, 122, 014108
    • (2005) J. Chem. Phys. , vol.122 , pp. 014108
    • Barone, V.1
  • 30
    • 0029633168 scopus 로고
    • GROMACS: A message-passing parallel molecular dynamics implementation
    • Berendsen, H.; van der Spoel, D.; van Drunen, R. GROMACS: A message-passing parallel molecular dynamics implementation Comput. Phys. Commun. 1995, 91, 43-56
    • (1995) Comput. Phys. Commun. , vol.91 , pp. 43-56
    • Berendsen, H.1    Van Der Spoel, D.2    Van Drunen, R.3
  • 31
    • 0035789518 scopus 로고    scopus 로고
    • GROMACS 3.0: A package for molecular simulation and trajectory analysis
    • Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: a package for molecular simulation and trajectory analysis J. Mol. Model. 2001, 7, 306-317
    • (2001) J. Mol. Model. , vol.7 , pp. 306-317
    • Lindahl, E.1    Hess, B.2    Van Der Spoel, D.3
  • 33
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
    • Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der Spoel, D.3    Lindahl, E.4
  • 34
    • 84986440341 scopus 로고
    • Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
    • Miyamoto, S.; Kollman, P. A. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962
    • (1992) J. Comput. Chem. , vol.13 , pp. 952-962
    • Miyamoto, S.1    Kollman, P.A.2
  • 37
    • 0029912748 scopus 로고    scopus 로고
    • Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
    • Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 39
    • 0001388684 scopus 로고
    • The Effect of Solvents on the Optical Rotation of Propylene Oxide
    • Kumata, Y.; Furukawa, J.; Fueno, T. The Effect of Solvents on the Optical Rotation of Propylene Oxide Bull. Chem. Soc. Jpn. 1970, 43, 3920-3921
    • (1970) Bull. Chem. Soc. Jpn. , vol.43 , pp. 3920-3921
    • Kumata, Y.1    Furukawa, J.2    Fueno, T.3
  • 41
    • 77950571920 scopus 로고    scopus 로고
    • Model studies of the optical rotation, and theoretical determination of its sign for b-pinene and trans-pinane
    • Baranowska, A.; Laczkowski, K. Z.; Sadlej, A. Model studies of the optical rotation, and theoretical determination of its sign for b-pinene and trans-pinane J. Comput. Chem. 2010, 31, 1176-1181
    • (2010) J. Comput. Chem. , vol.31 , pp. 1176-1181
    • Baranowska, A.1    Laczkowski, K.Z.2    Sadlej, A.3
  • 42
    • 80755176368 scopus 로고    scopus 로고
    • Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemesand Hybrid CC/DFT Models
    • Puzzarini, C.; Biczysko, M.; Barone, V. Accurate Anharmonic Vibrational Frequencies for Uracil: the Performance of Composite Schemesand Hybrid CC/DFT Models J. Chem. Theory Comput. 2011, 7, 3702-3710
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3702-3710
    • Puzzarini, C.1    Biczysko, M.2    Barone, V.3


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