Interactions with Aromatic Rings

[1]  M. Alderton,et al.  Distributed multipole analysis , 2006 .

[2]  Kazumasa Honda,et al.  Ab initio calculations of structures and interaction energies of toluene dimers including CCSD(T) level electron correlation correction. , 2005, The Journal of chemical physics.

[3]  C. David Sherrill,et al.  Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations , 2004 .

[4]  L. Pejov,et al.  The case of a very weakly π-hydrogen bonded fluorobenzene–methanol complex. A gradient-corrected density functional and MP2 study of the ground electronic state potential energy surface , 2004 .

[5]  Brian W. Hopkins,et al.  Ab initio studies of π...π interactions: The effects of quadruple excitations , 2004 .

[6]  Kazumasa Honda,et al.  High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality. , 2004, The Journal of chemical physics.

[7]  R. Perutz,et al.  Direct measurement of the stability of the supramolecular synthon C6H6.C6F6 , 2003 .

[8]  S. Tsuzuki,et al.  Is the cation/π interaction in alkaline-earth-metal dication/benzene complexes a covalent interaction? , 2003 .

[9]  Marianne Rooman,et al.  Free-energy calculations of protein-ligand cation-pi and amino-pi interactions: from vacuum to proteinlike environments. , 2003, Journal of the American Chemical Society.

[10]  O. Takahashi,et al.  Molecular orbital calculations of the substituent effect on intermolecular CH/π interaction in C2H3X-C6H6 complexes (X=H, F, Cl, Br, and OH) , 2003 .

[11]  Weiliang Zhu,et al.  N-methylformamide-benzene complex as a prototypical peptide N-H...pi hydrogen-bonded system: density functional theory and MP2 studies. , 2003, The Journal of organic chemistry.

[12]  Patricia Guadarrama,et al.  Local MP2-Based Method for Estimation of Intermolecular Interactions in Aromatic Molecules. Benzene, Naphthalene, and Pyrimidine Dimers. A Comparison with Canonical MP2 Method , 2003 .

[13]  E. Sánchez-García,et al.  Matrix Isolation Infrared and ab Initio Study of Formic Acid−Acetylene Interaction: Example of H···π and C−H···O Interaction , 2003 .

[14]  M. Galán,et al.  The pyrrole ring as hydrogen-bonding π-donor base: an experimental and theoretical study of the interactions of N-methylpyrrole with alcohols , 2003 .

[15]  Pavel Hobza,et al.  N−H···π Interactions in Indole···Benzene-h6,d6 and Indole···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations , 2003 .

[16]  X. Yao,et al.  Total synthesis of methyl protodioscin: a potent agent with antitumor activity. , 2003, The Journal of organic chemistry.

[17]  F. Diederich,et al.  Interactions with aromatic rings in chemical and biological recognition. , 2003, Angewandte Chemie.

[18]  Weiliang Zhu,et al.  Differentiation of Cation-π Bonding from Cation-π Intermolecular Interactions: A Quantum Chemistry Study Using Density-Functional Theory and Morokuma Decomposition Methods , 2003 .

[19]  James M. Lisy,et al.  Cation-π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes , 2003 .

[20]  D. Quiñonero,et al.  Anion–π interactions: must the aromatic ring be electron deficient? , 2003 .

[21]  Antonino Famulari,et al.  The Benzene/Water/Hexafluorobenzene Complex: A Computational Study , 2003 .

[22]  Masuhiro Mikami,et al.  Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers , 2002 .

[23]  Xiaomin Luo,et al.  The interaction model between metal cation and tropylium: a quantum chemistry predication , 2002 .

[24]  L. Tsou,et al.  Simple Cation−π Interaction between a Phenyl Ring and a Protonated Amine Stabilizes an α-Helix in Water , 2002 .

[25]  C. Massera,et al.  CH/π interaction between benzene and model neutral organic molecules bearing acid CH groups , 2002 .

[26]  Q. Guo,et al.  Counterion effects on the cation-π interaction between alkaline earth cations and benzene , 2002 .

[27]  M. Rooman,et al.  Probing the Energetic and Structural Role of Amino Acid/Nucleobase Cation-π Interactions in Protein-Ligand Complexes* 210 , 2002, The Journal of Biological Chemistry.

[28]  S. Scheiner,et al.  Comparison of various types of hydrogen bonds involving aromatic amino acids. , 2002, Journal of the American Chemical Society.

[29]  S. Tsuzuki,et al.  Model chemistry calculations of thiophene dimer interactions: origin of pi-stacking. , 2002, Journal of the American Chemical Society.

[30]  David Quiñonero,et al.  Anion-pi Interactions: do they exist? , 2002, Angewandte Chemie.

[31]  F. J. Luque,et al.  Theoretical Study of Alkyl-π and Aryl-π Interactions. Reconciling Theory and Experiment , 2002 .

[32]  T. Walsh An ab initio study of the low energy structures of the naphthalene dimer , 2002 .

[33]  Edward F. Valeev,et al.  Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer , 2002 .

[34]  K. Sundararajan,et al.  H...π complexes of acetylene-benzene: a matrix isolation and computational study , 2002 .

[35]  Michael D Bartberger,et al.  Anion-aromatic bonding: a case for anion recognition by pi-acidic rings. , 2002, Journal of the American Chemical Society.

[36]  Nam Ki Lee,et al.  Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. I. Benzene–naphthalene complex , 2002 .

[37]  Nam Ki Lee,et al.  Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. II. Naphthalene dimer and naphthalene–anthracene complex , 2002 .

[38]  S. Tsuzuki,et al.  The interaction of benzene with chloro- and fluoromethanes: Effects of halogenation on CH/π interaction , 2002 .

[39]  Sergio F. Martínez,et al.  Local MP2 Study of Naphthalene, Indole, and 2,3-Benzofuran Dimers , 2002 .

[40]  F. Ito,et al.  Weak hydrogen bond interactions in the aniline–alkene (CH2CH(CH2)nH, n=0,1,2) clusters studied by infrared depletion spectroscopy , 2002 .

[41]  Zhengshuang Shi,et al.  Cation−π Interaction in Model α-Helical Peptides , 2002 .

[42]  Francesco Luigi Gervasio,et al.  Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex? , 2002 .

[43]  P. Millié,et al.  Energetics of a model NH–π interaction: the gas phase benzene–NH3 complex , 2002 .

[44]  Shridhar R. Gadre,et al.  H-π Complexes of acetylene-ethylene: A matrix isolation and computational study , 2002 .

[45]  S. Tsuzuki,et al.  Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction. , 2002, Journal of the American Chemical Society.

[46]  Xiaomin Luo,et al.  The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials: DFT and MP2 Computational Studies , 2002 .

[47]  Weiliang Zhu,et al.  Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using MP2 and density-functional theory methods , 2001 .

[48]  C. Urch,et al.  A supramolecular system for quantifying aromatic stacking interactions. , 2001, Chemistry.

[49]  A. Laederach,et al.  The role of cation-pi interactions in biomolecular association. Design of peptides favoring interactions between cationic and aromatic amino acid side chains. , 2001, Journal of the American Chemical Society.

[50]  L. Pejov A gradient-corrected density functional study of indole self-association through N–H⋯π hydrogen bonding , 2001 .

[51]  Xiaomin Luo,et al.  Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations , 2001 .

[52]  K. S. Kim,et al.  Olefinic vs. aromatic pi-H interaction: a theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene. , 2001, Journal of the American Chemical Society.

[53]  Hans Peter Lüthi,et al.  Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model , 2001 .

[54]  Masuhiro Mikami,et al.  The Origin of the Cation/π Interaction: The Significant Importance of the Induction in Li+ and Na+ Complexes , 2001 .

[55]  Zhengshuang Shi,et al.  Stabilization of α‐helix structure by polar side‐chain interactions: Complex salt bridges, cation–π interactions, and C–H … O H‐bonds , 2001 .

[56]  P. B. Armentrout,et al.  Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory , 2000 .

[57]  G. Chałasiński,et al.  State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions. , 2000, Chemical reviews.

[58]  Kazumasa Honda,et al.  Origin of the Attraction and Directionality of the NH/π Interaction: Comparison with OH/π and CH/π Interactions , 2000 .

[59]  Weiliang Zhu,et al.  How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation , 2000 .

[60]  Kwang Soo Kim,et al.  Molecular Clusters of pi-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies. , 2000, Chemical reviews.

[61]  T. Dunning,et al.  A Road Map for the Calculation of Molecular Binding Energies , 2000 .

[62]  D. Weaver,et al.  Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses , 2000 .

[63]  Kazumasa Honda,et al.  The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons , 2000 .

[64]  S. Xantheas,et al.  A first principles study of the acetylene–water interaction , 2000 .

[65]  Masuhiro Mikami,et al.  Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations , 2000 .

[66]  E. C. Lim,et al.  A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes , 2000 .

[67]  Juan J. Novoa,et al.  The C–H⋯π bonds: strength, identification, and hydrogen-bonded nature: a theoretical study , 2000 .

[68]  L. Adamowicz,et al.  Structures and electron affinities of indole–(water)N clusters , 2000 .

[69]  J. Gallivan,et al.  A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering , 2000 .

[70]  P Hobza,et al.  Noncovalent interactions: a challenge for experiment and theory. , 2000, Chemical reviews.

[71]  Gautam R. Desiraju,et al.  The Weak Hydrogen Bond: In Structural Chemistry and Biology , 1999 .

[72]  Christophe Chipot,et al.  Cation−π Interactions in Proteins: Can Simple Models Provide an Accurate Description? , 1999 .

[73]  Kazumasa Honda,et al.  High-Level ab Initio Calculations of Interaction Energies of C2H4-CH4and C2H6-CH4Dimers: A Model Study of CH/π Interaction , 1999 .

[74]  Kwang S. Kim,et al.  A theoretical investigation of the nature of the π-H interaction in ethene–H2O, benzene–H2O, and benzene–(H2O)2 , 1999 .

[75]  David Feller,et al.  Strength of the Benzene−Water Hydrogen Bond , 1999 .

[76]  D. Weaver,et al.  An ab initio and data mining study on aromatic–amide interactions , 1999 .

[77]  D. A. Dougherty,et al.  Cation-π interactions in structural biology , 1999 .

[78]  M. Nishio,et al.  interaction in the conformation of organic compounds. A database study , 1999 .

[79]  J. Gallivan,et al.  Can lone pairs bind to a pi system? The water...hexafluorobenzene interaction. , 1999, Organic letters.

[80]  T. Tassaing,et al.  ON THE NATURE OF THE WATER-HEXAFLUOROBENZENE INTERACTION , 1999 .

[81]  Bernhard Brutschy,et al.  Fluorobenzene⋯water and difluorobenzene⋯water systems: An ab initio investigation , 1999 .

[82]  Sangyoub Lee,et al.  Ab initio investigations of the pyrrole dimer: a direct observation of the π-facial hydrogen bond , 1999 .

[83]  K. S. Kim,et al.  Ionophores and receptors using cation-pi interactions: collarenes. , 1998, Proceedings of the National Academy of Sciences of the United States of America.

[84]  J. Chandrasekhar,et al.  Ab Initio Study of Energetics of X-H···π (X = N, O, and C) Interactions Involving a Heteroaromatic Ring , 1998 .

[85]  Marie-Pierre Gaigeot,et al.  Quantum Effects in the Threshold Photoionization and Energetics of the Benzene−H2O and Benzene−D2O Complexes: Experiment and Simulation , 1998 .

[86]  T. Zwier,et al.  The hydrogen-bonding topologies of indole–(water)n clusters from resonant ion-dip infrared spectroscopy , 1998 .

[87]  F. J. Luque,et al.  Is polarization important in cation-pi interactions? , 1998, Proceedings of the National Academy of Sciences of the United States of America.

[88]  M. Nishio,et al.  CH/π Interaction in the Crystal Structure of Organic Compounds. A Database Study , 1998 .

[89]  M. Nishio,et al.  CH/pi interactions as demonstrated in the crystal structure of guanine-nucleotide binding proteins, Src homology-2 domains and human growth hormone in complex with their specific ligands. , 1998, Bioorganic & medicinal chemistry.

[90]  P. K. Chowdhury,et al.  Structure of the aniline benzene and aniline cyclohexane clusters based on infrared depletion spectroscopy , 1998 .

[91]  Masuhiro Mikami,et al.  NEW MEDIUM-SIZE BASIS SETS TO EVALUATE THE DISPERSION INTERACTION OF HYDROCARBON MOLECULES , 1998 .

[92]  D. A. Dougherty,et al.  The Cationminus signpi Interaction. , 1997, Chemical reviews.

[93]  J. Šponer,et al.  MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking , 1997 .

[94]  J. Bada Meteoritics. Extraterrestrial handedness? , 1997, Science.

[95]  Jin Yong Lee,et al.  Quantum mechanical probabilistic structure of the benzene-water complex , 1997 .

[96]  J. Hernández‐Trujillo,et al.  MP2 ab initio calculations of the hexafluorobenzene—benzene and —monofluorobenzene complexes , 1997 .

[97]  J. Malone,et al.  X[mdash ]H[middot][middot][middot][pi ] (phenyl) interactions Theoretical and crystallographic observations , 1997 .

[98]  Pavel Hobza,et al.  Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced , 1996 .

[99]  Peter A. Kollman,et al.  Benzene Dimer: A Good Model for π−π Interactions in Proteins? A Comparison between the Benzene and the Toluene Dimers in the Gas Phase and in an Aqueous Solution , 1996 .

[100]  D A Dougherty,et al.  Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide. , 1996, Proceedings of the National Academy of Sciences of the United States of America.

[101]  Ranbir Singh,et al.  J. Mol. Struct. (Theochem) , 1996 .

[102]  Richard L. Jaffe,et al.  A quantum chemistry study of benzene dimer , 1996 .

[103]  M. Nishio,et al.  The CH/π Interaction Implications in Chemistry and Life Science , 1996 .

[104]  S. Tsuzuki,et al.  Comparison of atomic charge distributions obtained from different procedures: basis set and electron correlation effects , 1996 .

[105]  T. Ebata,et al.  Hole-Burning and Stimulated Raman−UV Double Resonance Spectroscopies of Jet-Cooled Toluene Dimer , 1996 .

[106]  K. Jordan,et al.  Theoretical Characterization of the Structures and Vibrational Spectra of Benzene−(H2O)n (n = 1−3) Clusters , 1996 .

[107]  D. Clary,et al.  Quantum simulation of the benzene-water complex , 1996 .

[108]  Masuhiro Mikami,et al.  Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions , 1996 .

[109]  Sandro Mecozzi,et al.  Cation−π Interactions in Simple Aromatics: Electrostatics Provide a Predictive Tool , 1996 .

[110]  J. Šponer,et al.  Density functional theory and molecular clusters , 1995, Journal of Computational Chemistry.

[111]  José M. Pérez-Jordá,et al.  A density-functional study of van der Waals forces: rare gas diatomics. , 1995 .

[112]  E. A. Walters,et al.  Dissociation energy of the benzenewater van der Waals complex , 1995 .

[113]  H. Krause,et al.  Binding Energy and Structure of van der Waals Complexes of Benzene , 1994 .

[114]  M. Szczęśniak,et al.  Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations , 1994 .

[115]  Peter Pulay,et al.  CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES , 1994 .

[116]  Kazutoshi Tanabe,et al.  Basis set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular orbital method : evaluation of dispersion energy , 1994 .

[117]  Pavel Hobza,et al.  Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study , 1994 .

[118]  Jeffrey H. Williams,et al.  The molecular electric quadrupole moment and solid-state architecture , 1993 .

[119]  Anthony J. Stone,et al.  Computation of charge-transfer energies by perturbation theory , 1993 .

[120]  G. Desiraju,et al.  Evidence for O-H.cntdot..cntdot..cntdot.C and N-H.cntdot..cntdot..cntdot.C hydrogen bonding in crystalline alkynes, alkenes, and aromatics , 1993 .

[121]  W. Goddard,et al.  Hydrogen bonding in the benzene–ammonia dimer , 1993, Nature.

[122]  Elangannan Arunan,et al.  The rotational spectrum, structure and dynamics of a benzene dimer , 1993 .

[123]  S. Sakaki,et al.  Structures and binding energies of benzene-methane and benzene-benzene complexes : an ab initio SCF/MP2 study , 1993 .

[124]  Roger E Bumgarner,et al.  Benzene Forms Hydrogen Bonds with Water , 1992, Science.

[125]  D. A. Mcquarrie,et al.  A variational solution to the hypernetted chain equations applied to the electrical double layer , 1992 .

[126]  Timothy S. Zwier,et al.  Multiphoton ionization studies of clusters of immiscible liquids. I. C6H6–(H2O)n, n=1,2 , 1992 .

[127]  E. W. Schlag,et al.  Structural Isomers of the Benzene Dimer from Mass Selective Hole-Burning Spectroscopy , 1992 .

[128]  H. Krause,et al.  Binding energies of small benzene clusters , 1991 .

[129]  M. W. Schulz,et al.  Explorations on the potential surfaces of AHn-benzene complexes , 1990 .

[130]  Christopher A. Hunter,et al.  The nature of .pi.-.pi. interactions , 1990 .

[131]  H. Krause,et al.  Multiphoton ionization and dissociation of mixed van der Waals clusters in a linear reflectron time-of-flight mass spectrometer , 1990 .

[132]  J. Brédas,et al.  Theoretical studies of the complexes of benzene and pyrene with water and of benzene with formic acid, ammonia, and methane , 1989 .

[133]  T. H. Dunning Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[134]  M. W. Schulz,et al.  Hydrogen-bonded complexes involving benzene as an hydrogen acceptor , 1988 .

[135]  T. Takagi,et al.  Computational studies on CH/π interactions , 1987 .

[136]  E. A. Walters,et al.  Dissociation energies of the benzene dimer and dimer cation , 1987 .

[137]  Sarah L. Price,et al.  The electrostatic interactions in van der Waals complexes involving aromatic molecules , 1987 .

[138]  G. Yamamoto,et al.  Substituent Effects on the Populations of Rotational Isomers in 9-Benzyl-8,13-dichloro-1-methyltriptycenes. Evidence for the Presence of CH3···π Interactions , 1987 .

[139]  Patrick W. Fowler,et al.  A model for the geometries of Van der Waals complexes , 1985 .

[140]  Mark Schauer,et al.  Dimers of aromatic molecules: (Benzene)2, (toluene)2, and benzene–toluene , 1984 .

[141]  Patrick W. Fowler,et al.  Do electrostatic interactions predict structures of van der Waals molecules , 1983 .

[142]  G. Karlstroem,et al.  Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation , 1983 .

[143]  William Klemperer,et al.  Molecular beam studies of benzene dimer, hexafluorobenzene dimer, and benzene–hexafluorobenzene , 1979 .

[144]  M. Nishio,et al.  Conformational Analysis of Some Benzyl t-Butyl Sulfoxides by Measurement of Their Dipole Moments , 1978 .

[145]  M. Nishio,et al.  Attractive interaction between aliphatic and aromatic systems , 1977 .

[146]  Kazuo Kitaura,et al.  A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation , 1976 .

[147]  Stephen J. Harris,et al.  Benzene dimer: A polar molecule , 1975 .

[148]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .

[149]  Bernard J. Ransil,et al.  Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single‐Configuration LCAO MO SCF Approximation , 1961 .

[150]  C. R. Patrick,et al.  A Molecular Complex of Benzene and Hexafluorobenzene , 1960, Nature.