Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine.

No abstract is available for this paper.

• Publication year

  2005

• Venue

  ChemPhysChem

• Publication date

  2005-08-12

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1002/CPHC.200500100PMID 16013080
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface.

  2005cited by this paper
• π-π Interaction in Pyridine

  2005cited by this paper
• Pi-pi interaction in pyridine.

  2005cited by this paper
• Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies.

  2005cited by this paper
• High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality.

  2004cited by this paper
• Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations

  2004cited by this paper
• Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

  2004cited by this paper
• On the importance of electron correlation effects for the pi-pi interactions in cyclophanes.

  2004cited by this paper
• Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

  2004cited by this paper
• Accurate description of van der Waals complexes by density functional theory including empirical corrections

  2004cited by this paper
• Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

  2004cited by this paper
• Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

  2003cited by this paper
• Wechselwirkungen mit aromatischen Ringen in chemischen und biologischen Erkennungsprozessen

  2003cited by this paper
• Interactions with aromatic rings in chemical and biological recognition.

  2003cited by this paper
• A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell?

  2002cited by this paper
• Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

  2002cited by this paper
• Aromatic-aromatic interactions in and around alpha-helices.

  2002cited by this paper
• Discovery of exceptionally efficient catalysts for solvent-free enantioselective hetero-Diels-Alder reaction.

  2002cited by this paper
• Aromatic-aromatic interactions in and around α-helices

  2002cited by this paper
• Helium dimer dispersion forces and correlation potentials in density functional theory.

  2002cited by this paper
• Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

  2002cited by this paper
• Empirical correction to density functional theory for van der Waals interactions

  2002cited by this paper
• Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

  2001cited by this paper
• Towards extending the applicability of density functional theory to weakly bound systems

  2001cited by this paper
• Aromatic clusters: a determinant of thermal stability of thermophilic proteins.

  2000cited by this paper
• Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?

  2000cited by this paper
• Molecular electronic-structure theory

  2000cited by this paper
• Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory

  2000cited by this paper
• RI-MP2: first derivatives and global consistency

  1997cited by this paper
• Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced

  1996cited by this paper
• Auxiliary basis sets to approximate Coulomb potentials

  1995cited by this paper
• Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

  1994cited by this paper
• A fifth-order perturbation comparison of electron correlation theories

  1989cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Density-functional exchange-energy approximation with correct asymptotic behavior.

  1988cited by this paper
• Crystal structures of pyridine and pyridine trihydrate

  1981cited by this paper
• The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

  1970cited by this paper

• From pollutant removal to resource utilization: DFT design of 2D MOF electrocatalyst for efficient NORR

  2026cites this paper
• Machine learning-assisted improving of C3N2 configurations: transition-metal doped for enhanced bifunctional oxygen electrocatalysis

  2026cites this paper
• Effects of aryl substituents on the performance of polysilsesquioxane-based CO2 separation membranes

  2025cites this paper
• Revealing the Role of N Heteroatoms in Noncovalent Aromatic Interactions by Ultrafast Intermolecular Coulombic Decay.

  2024cites this paper
• Correlated rotational alignment spectroscopy: a new tool for high-resolution spectroscopy and the analysis of heterogeneous samples.

  2024cites this paper
• Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination

  2024cites this paper
• Pyridine Dimers and Their Low-Temperature Isomerization: A High-Resolution Matrix-Isolation Spectroscopy Study.

  2023cites this paper
• Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method

  2023cites this paper
• Effect of Terminal Fluorination on Chiroptical Properties of Carbo[5-8]helicenes: A Systematic Computational Study at the RI-ADC(2) Level.

  2023cites this paper
• Parallelized Raman Difference Spectroscopy for the Investigation of Chemical Interactions

  2022cites this paper
• Confirmation of Phase Transitions and Laser-Assisted Chemical Reaction for Pyridine under High Pressure

  2022cites this paper
• Computational examination on monomeric, dimeric, trimeric structural and vibrational interactions, AIM, Hirshfeld, IGM and oxygenated solvent effect on optical properties for pyridine N-oxide

  2022cites this paper
• CRASY: correlated rotational alignment spectroscopy of pyridine. The rotational Raman spectrum of pyridine and asymmetric fragmentation of pyridine dimer cations.

  2021cites this paper
• Anion‐Templated Self‐Assembly of Silver(I) Frameworks Bridged by μ‐, μ 3 ‐, μ 4 ‐1,2,4, 5‐Tetrazine

  2021cites this paper
• Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes.

  2021cites this paper
• Comprehensive molecular scale modeling of anionic surfactant-asphaltene interactions

  2020cites this paper
• Stereochemical Effects on the Self-Assembly of Pyrenylalanine-Phenylalanine Dipeptide

  2020cites this paper
• Energy, orbital and structural stacking landscape of a purine homodimer system

  2020cites this paper
• Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

  2019cites this paper
• Soft X-ray Absorption Spectroscopy of Liquids for Understanding Chemical Processes in Solution

  2019cites this paper
• Electronic Structure, Vibrational Spectra, and Spin-Crossover Properties of Vacuum-Evaporable Iron(II) Bis(dihydrobis(pyrazolyl)borate) Complexes with Diimine Coligands. Origin of Giant Raman Features.

  2019cites this paper
• Predicting the Strength of Stacking Interactions between Heterocycles and Aromatic Amino Acid Side Chains.

  2019cites this paper
• Intermolecular Interactions of Pyridine in Liquid Phase and Aqueous Solution Studied by Soft X-ray Absorption Spectroscopy

  2018cites this paper
• The adsorption geometry and molecular self-assembly of graphene for 1,3,5-triphenylbenzene on Cu(111)

  2018cites this paper
• Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules

  2018cites this paper
• Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study

  2017cites this paper
• Preparation of sustained-release chlorpyrifos particles via the emulsification coacervation method and their sustained-release performance

  2017cites this paper
• Binding forces in metallo-supramolecular coordination compounds

  2017cites this paper
• Synthesis, X-ray crystallographic studies, DFT calculations and nanostructural features of annulated imidazo[4,5-b]pyridine derivatives

  2017cites this paper
• Comparison of Intermolecular Forces in Anhydrous Sorbitol and Solvent Cocrystals.

  2017cites this paper
• Generalized spin-ratio scaled MP2 method for accurate prediction of intermolecular interactions for neutral and ionic species.

  2017cites this paper
• Carbon Nanotubes’ Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

  2017cites this paper
• Discovering the stacking landscape of a pyridine-pyridine system

  2017cites this paper
• The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions

  2016cites this paper
• Computational Studies of Dispersion Interactions in Coinage and Volatile Metal Clusters

  2016cites this paper
• A Novel Approach to Design an Integrated Antenna-Battery System

  2016cites this paper
• Scanning tunneling microscopy and density functional theory investigations on molecular self-assembly of graphene on Ru(0 0 0 1)

  2016cites this paper
• Temperature-responsive properties of poly(4-vinylpyridine) coatings: influence of temperature on the wettability, morphology, and protein adsorption

  2016cites this paper
• Development and application of in situ/operando soft X-ray transmission cells to aqueous solutions and catalytic and electrochemical reactions

  2015cites this paper
• van der Waals interactions are critical in Car–Parrinello molecular dynamics simulations of porphyrin–fullerene dyads

  2015cites this paper
• Mechanical Rupture of Mono- and Bivalent Transition Metal Complexes in Experiment and Theory

  2015cites this paper
• Density functional theory and phytochemical study of 8-hydroxyisodiospyrin

  2015cites this paper
• The nonadditivity of stacking interactions in adenine–thymine and guanine–cytosine stacked structures: Study by MP2 and SCS-MP2 calculations

  2015cites this paper
• Theoretical studies on the structures, intra- and inter-molecular hydrogen bonding interactions in HNF and HNF–H2O clusters in the gaseous, aqueous and solid phases

  2015cites this paper
• Computational studies of water and carbon dioxide interactions with cellobiose

  2015cites this paper
• Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.

  2015cites this paper
• Ab initio study of the π–π interaction in the pyridine dimer: Effects of bond functions

  2014cites this paper
• Phenyl- vs cyclohexyl-substitution in methanol: implications for the OH conformation and for dispersion-affected aggregation from vibrational spectra in supersonic jets.

  2014cites this paper
• Theoretical Study on Noncovalent Interactions in the Carbon Nanotube–Formic Acid Dimer System

  2014cites this paper
• Stacking Interactions between Square-Planar Metal Complexes with 2,2′-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations

  2014cites this paper
• Molecular-level Simulations of Cellulose Dissolution by Steam and SC-CO2 Explosion

  2014cites this paper
• MP2, DFT and DFT-D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies

  2014cites this paper
• Assembly of triorganotin chloride with selenite ligands to macrocyclic, zigzag, helical, and linear structures: syntheses, characterizations, and crystal structures of [R3Sn(O2SeC6H4-4-Et)]n and [R3Sn(O2SeC6H4-2-Et)]n (R = Me, C6H5) complexes

  2014cites this paper
• Non-Classical Properties of Classical Nanostructures

  2014cites this paper
• Describing curved-planar π-π interactions: modeled by corannulene, pyrene and coronene.

  2013cites this paper
• Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes

  2013cites this paper
• Preorganized anion traps for exploiting anion-π interactions: an experimental and computational study.

  2013cites this paper
• Molecular-level computational studies of single wall carbon nanotube–polyethylene composites

  2013cites this paper
• Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules.

  2013cites this paper
• Parallel interactions at large horizontal displacement in pyridine-pyridine and benzene-pyridine dimers.

  2013cites this paper
• π-π Interactions and magnetic properties in a series of hybrid inorganic-organic crystals

  2013cites this paper
• Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions?

  2013cites this paper
• Hydrogen-bonding networks from first-principles: exploring the guanidine crystal.

  2012cites this paper
• Characterization of the dispersion interactions and an ab initio study of van der Waals potential energy parameters for coinage metal clusters.

  2012cites this paper
• Synthesis and computational studies of Mg complexes supported by 2,2':6,2''-terpyridine ligands.

  2012cites this paper
• An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study

  2012cites this paper
• Anion induced formation of supramolecular associations involving lone pair-π and anion-π interactions in Co(II) malonate complexes: experimental observations, Hirshfeld surface analyses and DFT studies.

  2012cites this paper
• The influence of cation-π and anion-π interactions on the strength and nature of N⋯H hydrogen bond

  2012cites this paper
• Intermolecular interactions in nitrogen-containing aromatic systems

  2012cites this paper
• A theoretical study of N–H ··· π H-bond interaction of pyrrole: from clusters to the liquid

  2012cites this paper
• Cooperativity of CH/π and hydrogen bond interactions in HF···Py⊥X1benX2 complexes

  2012cites this paper
• Estimating Stacking Interaction Energy Using Atom in Molecules Properties: Homodimers of Benzene and Pyridine

  2012cites this paper
• Tuning of the anion–π interaction

  2012cites this paper
• Crystallographic and ab Initio Study of Pyridine Stacking Interactions. Local Nature of Hydrogen Bond Effect in Stacking Interactions

  2012cites this paper
• Do N-heterocyclic aromatic rings prefer π-stacking?

  2011cites this paper
• Impact of molecular flexibility on binding strength and self-sorting of chiral π-surfaces.

  2011cites this paper
• Benzene-pyridine interactions predicted by the effective fragment potential method.

  2011cites this paper
• Phenylacetylene: a hydrogen bonding chameleon.

  2011cites this paper
• Density functional theory studies of interactions of ruthenium-arene complexes with base pair steps.

  2011cites this paper
• Cooperativity between S···π and Rg···π in the OCS···C6H6···Rg (Rg = He, Ne, Ar, and Kr) van der Waals complexes.

  2011cites this paper
• The role of π electrons in the formation of benzene-containing lithium-bonded complexes.

  2011cites this paper
• Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies

  2011cites this paper
• Aromatische Ringe in chemischer und biologischer Erkennung: Energien und Strukturen

  2011cites this paper
• On the weakly C-H···π hydrogen bonded complexes of sevoflurane and benzene.

  2011cites this paper
• Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

  2011cites this paper
• Pressure-induced fluorescence of pyridine.

  2011cites this paper
• Implementation and applications of density-fitted symmetry-adapted perturbation theory

  2011cites this paper
• Anion-π Interactions in Molecular Recognition

  2011cites this paper
• Aromatic rings in chemical and biological recognition: energetics and structures.

  2011cites this paper
• An ab initio study of van der Waals potential energy parameters for silver clusters.

  2011cites this paper
• A π-stacked phenylacetylene dimer.

  2011cites this paper
• Cation–π and anion–π interactions

  2011cites this paper
• Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations

  2011cites this paper
• Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: a generalization of the MP approach with improved properties.

  2010cites this paper
• The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic C-H stretching.

  2010cites this paper
• How Different are Electron-Rich and Electron-Deficient π Interactions?

  2010cites this paper
• Stacking and spreading interaction in N-heteroaromatic systems.

  2010cites this paper
• Hydrogen bonding in phosphine oxide/phosphate-phenol complexes.

  2010cites this paper
• π Interactions Studied with Electronic Structure Methods: The Ethyne Methyl Isocyanide Complex and Thioanisole.

  2010cites this paper
• Complexation of phenol and thiophenol by amine N-oxides: isothermal titration calorimetry and ab initio calculations.

  2010cites this paper