σ-Holes, π-holes and electrostatically-driven interactions
暂无分享,去创建一个
[1] J. Murray,et al. Electronegativity and the concept of charge capacity , 1992 .
[2] Nobuaki Koga,et al. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods , 2010, J. Comput. Chem..
[3] J. Murray,et al. A computational analysis of the bonding in boron trifluoride and boron trichloride and their complexes with ammonia , 1993 .
[4] Pavel Hobza,et al. Blue shifts vs red shifts in σ-hole bonding , 2008, Journal of molecular modeling.
[5] J. Murray,et al. σ-hole bonding: molecules containing group VI atoms , 2007 .
[6] H. Schaefer,et al. Stable Hexacoordinated Neutral Complexes between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2(X = H, F, Cl; Y = H2O, NH3) , 2001 .
[7] Jerzy Leszczynski,et al. Practical Aspects of Computational Chemistry IV , 2012 .
[8] S. Ikuta. Anisotropy of electron-density distribution around atoms in molecules: N, P, O and S atoms , 1990 .
[9] J. Murray,et al. Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions , 2010 .
[10] Peter Politzer,et al. The fundamental nature and role of the electrostatic potential in atoms and molecules , 2002 .
[11] E. Stevens. Experimental electron density distribution of molecular chlorine , 1979 .
[12] Marcel Nooijen,et al. Coupled cluster approach to the single-particle Green's function , 1992 .
[13] J. Murray,et al. Average local ionization energy: A review , 2010, Journal of molecular modeling.
[14] Peter Politzer,et al. Expansion of the σ-hole concept , 2009, Journal of molecular modeling.
[15] Peter Politzer,et al. Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems" , 2013 .
[16] W. M. Haynes. CRC Handbook of Chemistry and Physics , 1990 .
[17] A. Bondi. van der Waals Volumes and Radii , 1964 .
[18] Peter Politzer,et al. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies , 2010, Journal of molecular modeling.
[19] A. Stone,et al. The Nature of -Cl.cntdot..cntdot..cntdot.Cl- Intermolecular Interactions , 1994 .
[20] P. F. Zhou,et al. Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine , 1995 .
[21] R. Stewart. On the mapping of electrostatic properties from bragg diffraction data , 1979 .
[22] Timothy Clark,et al. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction. , 2010, Physical chemistry chemical physics : PCCP.
[23] Peter Politzer,et al. A predicted new type of directional noncovalent interaction , 2007 .
[24] Frank H. Allen,et al. The Nature and Geometry of Intermolecular Interactions between Halogens and Oxygen or Nitrogen , 1996 .
[25] Robert A. Wolkow,et al. Application of 25 density functionals to dispersion-bound homomolecular dimers , 2004 .
[26] Peter Politzer,et al. Use of the electrostatic potential at the molecular surface to interpret and predict nucleophilic processes , 1990 .
[27] Cheng Chang,et al. Properties of atoms in molecules: atomic volumes , 1987 .
[28] Peter Politzer,et al. Directional tendencies of halogen and hydrogen bonds , 2010 .
[29] José Elguero,et al. Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl:CNX complexes. , 2010, The journal of physical chemistry. A.
[30] Peter Politzer,et al. Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions , 1992 .
[31] S. J. Grabowski,et al. Cooperativity halogen bonding effect – Ab initio calculations on H2CO⋯(ClF)n complexes , 2006 .
[32] D. Lide. Handbook of Chemistry and Physics , 1992 .
[33] Peter Politzer,et al. The electrostatic potential: an overview , 2011 .
[34] Pavel Hobza,et al. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations. , 2010, Journal of chemical theory and computation.
[35] J. Murray,et al. Molecular Surfaces, van der Waals Radii and Electrostatic Potentials in Relation to Noncovalent Interactions , 2009 .
[36] Pavel Hobza,et al. Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone. , 2009, Journal of chemical theory and computation.
[37] Timothy Clark,et al. Halogen bonding: the σ-hole , 2007 .
[38] Jindřich Fanfrlík,et al. Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine , 2011, Journal of molecular modeling.
[39] Timothy Clark,et al. Directional Weak Intermolecular Interactions: σ-Hole Bonding , 2010 .
[40] J. Murray,et al. An Overview of σ-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction , 2009 .
[41] Eric Westhof,et al. Halogen bonds in biological molecules. , 2004, Proceedings of the National Academy of Sciences of the United States of America.
[42] W. Wong-Ng,et al. Anisotropic atom–atom forces and the space group of solid chlorine , 1979, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[43] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[44] Monica C. Concha,et al. Electrostatically driven complexes of SiF4 with amines , 2009 .
[45] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[46] Peter Politzer,et al. An overview of halogen bonding , 2007, Journal of molecular modeling.
[47] Pavel Hobza,et al. Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes. , 2007, The journal of physical chemistry. A.