Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions
暂无分享,去创建一个
[1] Thanh N. Truong,et al. A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3+CH3Cl reaction in water , 1997 .
[2] Fumio Hirata,et al. A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations , 1993 .
[3] P. C. Hariharan,et al. The influence of polarization functions on molecular orbital hydrogenation energies , 1973 .
[4] F. Hirata,et al. Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach , 1999 .
[5] Jiali Gao,et al. A two-dimensional energy surface for a type II SN2 reaction in aqueous solution , 1993 .
[6] John E. Adams,et al. Reaction path Hamiltonian for polyatomic molecules , 1980 .
[7] Jacopo Tomasi,et al. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .
[8] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[9] Harold Basch,et al. Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms , 1984 .
[10] B. C. Garrett,et al. Inclusion of nonequilibrium continuum solvation effects in variational transition state theory , 1993 .
[11] Gregory K. Schenter,et al. Dynamic solvent effects on activated chemical reactions. I. Classical effects of reaction path curvature , 1992 .
[12] Suguru Fukui,et al. Kinetic Studies of Bimolecular Nucleophilic Substitution. VIII. The Effect of Hydroxylic Solvents on the Nucleophilicity of Aliphatic Amines in the Menschutkin Reaction , 1967 .
[13] H. Kramers. Brownian motion in a field of force and the diffusion model of chemical reactions , 1940 .
[14] S. Kato,et al. RISM-SCF study for the rate constant of SN2 reaction CH3Cl+Cl− in aqueous solution , 2001 .
[15] Hajime Hirao,et al. Transition-state optimization by the free energy gradient method : Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride , 2001 .
[16] A. Morita,et al. Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution , 1999 .
[17] C. Cramer,et al. General parameterized SCF model for free energies of solvation in aqueous solution , 1991 .
[18] S. Saito,et al. Translational and orientational dynamics of a water cluster (H2O)108 and liquid water: Analysis of neutron scattering and depolarized light scattering , 1995 .
[19] Kent R. Wilson,et al. Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water , 1989 .
[20] M. Maroncelli,et al. Computer simulation of the dynamics of aqueous solvation , 1988 .
[21] Harold Basch,et al. Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms , 1992 .
[22] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[23] Fumio Hirata,et al. Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution , 1996 .
[24] K. Ando,et al. Dielectric relaxation dynamics of water and methanol solutions associated with the ionization of N,N-dimethylaniline : theoretical analyses , 1991 .
[25] Sangyoub Lee,et al. Solution reaction path Hamiltonian for reactions in polar solvents. II. Applications , 1988 .
[26] Sangyoub Lee,et al. Nonadiabatic solvation model for SN2 reactions in polar solvents , 1987 .
[27] Fumio Hirata,et al. RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution , 1999 .
[28] Jiali Gao,et al. A priori computation of a solvent-enhanced SN2 reaction profile in water : the Menshutkin reaction , 1991 .
[29] Keiji Morokuma,et al. Potential energy characteristics and energy partitioning in chemical reactions: Abinitio MO study of four‐centered elimination reaction CH3CH2F→CH2=CH2+HF , 1980 .
[30] Fumio Hirata,et al. Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution , 1994 .
[31] D. Truhlar,et al. Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution , 1999 .
[32] B. Montgomery Pettitt,et al. Application of an extended RISM equation to dipolar and quadrupolar fluids , 1982 .
[33] B. Berne,et al. Variational transition-state theory for reaction rates in dissipative systems. , 1990 .
[34] Kent R. Wilson,et al. Molecular dynamics of a model SN1 reaction in water , 1987 .
[35] Three-dimensional picture of dynamical structure in liquid water , 2000 .
[36] P. Rossky,et al. Hydration effects on SN2 reactions: an integral equation study of free energy surfaces and corrections to transition-state theory , 1989 .
[37] Timothy Clark,et al. Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F , 1983 .
[38] Mark S. Gordon,et al. Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements , 1982 .
[39] James T. Hynes,et al. The stable states picture of chemical reactions. II. Rate constants for condensed and gas phase reaction models , 1980 .
[40] Suguru Fukui,et al. Kinetic Studies of Bimolecular Nucleophilic Substitution. VI. Rates of the Menschtkin Reaction of Methyl Iodide with Methylamines and Ammonia in Aqueous Solutions , 1967 .
[41] F. Hirata,et al. Dynamics of ions in liquid water: An interaction-site-model description , 1999 .
[42] Benedetta Mennucci,et al. MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model , 1998 .
[43] Martin Karplus,et al. Cumulant expansion of the free energy: Application to free energy derivatives and component analysis , 1996 .
[44] Jean-Louis Rivail,et al. Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths , 1996 .