ETS-NOCV description of σ-hole bonding
暂无分享,去创建一个
[1] Rafał Kurczab,et al. Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme. , 2010, The journal of physical chemistry. A.
[2] Pavel Hobza,et al. Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses. , 2008, Journal of chemical theory and computation.
[3] 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.
[4] J. Murray,et al. The principle of maximum hardness and structural effects of nonbonded interactions in chloronitromethanes , 2010 .
[5] Timothy Clark,et al. Polarization-induced σ-holes and hydrogen bonding , 2012, Journal of Molecular Modeling.
[6] Peter Murray-Rust,et al. Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond , 1986 .
[7] E. Baerends,et al. Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules , 1973 .
[8] J. Murray,et al. Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles , 2008 .
[9] Peter Politzer,et al. σ-hole bonding between like atoms; a fallacy of atomic charges , 2008, Journal of molecular modeling.
[10] Monica C. Concha,et al. Electrostatically driven complexes of SiF4 with amines , 2009 .
[11] J. Murray,et al. Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes , 2011, Journal of molecular modeling.
[12] A. Legon. The Interaction of Dihalogens and Hydrogen Halides with Lewis Bases in the Gas Phase: An Experimental Comparison of the Halogen Bond and the Hydrogen Bond , 2007 .
[13] Peter Politzer,et al. Directional tendencies of halogen and hydrogen bonds , 2010 .
[14] Pierangelo Metrangolo,et al. Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity , 2011 .
[15] Pierangelo Metrangolo,et al. Halogen bonding : fundamentals and applications , 2008 .
[16] Jiahao Chen,et al. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics , 2007, 0807.2068.
[17] Sławomir Janusz Grabowski,et al. What is the covalency of hydrogen bonding? , 2011, Chemical reviews.
[18] S. J. Grabowski,et al. Hydrogen Bonding—New Insights , 2006 .
[19] Eric Westhof,et al. Halogen bonds in biological molecules. , 2004, Proceedings of the National Academy of Sciences of the United States of America.
[20] Jindřich Fanfrlík,et al. Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds , 2013, Journal of Molecular Modeling.
[21] O. Hassel,et al. Structural aspects of interatomic charge-transfer bonding. , 1970, Science.
[22] A. Stone,et al. The Nature of -Cl.cntdot..cntdot..cntdot.Cl- Intermolecular Interactions , 1994 .
[23] Anthony C Legon,et al. The halogen bond: an interim perspective. , 2010, Physical chemistry chemical physics : PCCP.
[24] R. Rosenfeld. Nature , 2009, Otolaryngology--head and neck surgery : official journal of American Academy of Otolaryngology-Head and Neck Surgery.
[25] J. Murray,et al. Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2 , 2012, Theoretical Chemistry Accounts.
[26] Timothy Clark,et al. Halogen bonding: the σ-hole , 2007 .
[27] Timothy Clark,et al. Directional Weak Intermolecular Interactions: σ-Hole Bonding , 2010 .
[28] Peter Politzer,et al. An overview of halogen bonding , 2007, Journal of molecular modeling.
[29] A. Hesselmann. Comparison of intermolecular interaction energies from SAPT and DFT including empirical dispersion contributions. , 2011, The journal of physical chemistry. A.
[30] Pavel Hobza,et al. Blue shifts vs red shifts in σ-hole bonding , 2008, Journal of molecular modeling.
[31] J. Murray,et al. Average local ionization energy: A review , 2010, Journal of molecular modeling.
[32] Paul L. A. Popelier,et al. Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine , 2012, Theoretical Chemistry Accounts.
[33] 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.
[34] Evert Jan Baerends,et al. Numerical integration for polyatomic systems , 1992 .
[35] M. Mitoraj,et al. Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) , 2012, Journal of Molecular Modeling.
[36] Kevin E. Riley,et al. σ-Holes, π-holes and electrostatically-driven interactions , 2012, Journal of Molecular Modeling.
[37] F. Matthias Bickelhaupt,et al. Chemistry with ADF , 2001, J. Comput. Chem..
[38] J. Murray,et al. Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions , 2010 .
[39] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[40] W. Andrzej Sokalski,et al. Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond , 1991 .
[41] Frank H. Allen,et al. The Nature and Geometry of Intermolecular Interactions between Halogens and Oxygen or Nitrogen , 1996 .
[42] Artur Michalak,et al. Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes , 2007, Journal of molecular modeling.
[43] Pierangelo Metrangolo,et al. Halogen bonding in metal-organic-supramolecular networks , 2010 .
[44] Pierangelo Metrangolo,et al. Halogen bonding in supramolecular chemistry. , 2008, Angewandte Chemie.
[45] Timothy Clark,et al. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction. , 2010, Physical chemistry chemical physics : PCCP.
[46] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[47] Artur Michalak,et al. Bond orbitals from chemical valence theory. , 2008, The journal of physical chemistry. A.
[48] O. Hassel,et al. Halogen-Molecule Bridges in Solid Addition Compounds , 1958, Nature.
[49] S. J. Grabowski. Halogen bond and its counterparts: Bent's rule explains the formation of nonbonding interactions. , 2011, The journal of physical chemistry. A.
[50] 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.
[51] Ranbir Singh,et al. J. Mol. Struct. (Theochem) , 1996 .
[52] Peter Politzer,et al. Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions , 1992 .
[53] Artur Michalak,et al. A Combined Charge and Energy Decomposition Scheme for Bond Analysis. , 2009, Journal of chemical theory and computation.
[54] M. Erdélyi,et al. Halogen bonding in solution. , 2012, Chemical Society reviews.
[55] Peter Politzer,et al. Expansion of the σ-hole concept , 2009, Journal of molecular modeling.
[56] J. Perdew,et al. Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas , 1986, Physical review. B, Condensed matter.