Journal ArticleDOI
Engineering the Solid State with 2-Benzimidazolones
Abstract:
Six derivatives of 2-benzimidazolone, disubstituted in the 4 and 5 positions, have been synthesized, and their structures have been determined in the solid state. Four of these compounds crystallize as molecular tapes. Compounds 1-(CH3)2, 1-Cl2, and 1-Br2 form tapes that pack with their long axes parallel; compounds 1-H2 and 2-H2 form tapes that pack with their long axes at an angle to one another. Compounds 1-F2 and 1-I2 crystallize with a three-dimensional network of hydrogen bonds. The packing arrangement of molecular tapes is rationalized on the basis of closest packing and electrostatic interactions between aromatic rings. The occurrence of the network motif rather than the tape motif for 1-F2 and 1-I2 is rationalized on the basis of secondary interactions involving the halogen atoms.read more
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Beyond molecules: Self-assembly of mesoscopic and macroscopic components
TL;DR: Although much of the work in self-assembly has focused on molecular components, many of the most interesting applications of self-assembling processes can be found at larger sizes (nanometers to micrometers).
Journal ArticleDOI
Directed self-assembly of a colloidal kagome lattice
TL;DR: This paper shows how colloidal spheres can be induced to self-assemble into a complex predetermined colloidal crystal—in this case a colloidal kagome lattice—through decoration of their surfaces with a simple pattern of hydrophobic domains, and encodes the target supracolloidal architecture.
Journal ArticleDOI
C−H···F Interactions in the Crystal Structures of Some Fluorobenzenes
Venkat R. Thalladi,Hans-Christoph Weiss,Dieter Bläser,Roland Boese,Ashwini Nangia,Gautam R. Desiraju +5 more
TL;DR: The existence and nature of C−H···F−C interactions in crystalline fluorobenzenes 1−3 and 7−10 are discussed in this paper, where the authors compare the C−F−O/C−H−N interactions in these four crystal structures.
Journal ArticleDOI
Rational Construction of an Extrinsic Porous Molecular Crystal with an Extraordinary High Specific Surface Area
Michael Mastalerz,Iris M. Oppel +1 more
TL;DR: A rational approach of the construction of a readily accessible molecular precursor, which forms a permanent porous crystal with a very high specific surface area of 3020 m g is described.
Journal ArticleDOI
Design of Layered Crystalline Materials Using Coordination Chemistry and Hydrogen Bonds
John C. MacDonald,Pieter C. Dorrestein,Malissa M. Pilley,Mary M. Foote,Jaina L. Lundburg,Robert Henning,and Arthur J. Schultz,Jamie L. Manson +7 more
TL;DR: In this paper, the supramolecular chemistry and crystal structures of five bis(imidazolium 2,6-pyridinedicarboxylate)M(II) trihydrate complexes, where M = Mn2+, Co2+, Ni2+, Cu2+, or Zn2+ (1−5), are reported.
References
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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Bernard R. Brooks,Robert E. Bruccoleri,Barry D. Olafson,David J. States,S. Swaminathan,Martin Karplus +5 more
TL;DR: The CHARMM (Chemistry at Harvard Macromolecular Mechanics) as discussed by the authors is a computer program that uses empirical energy functions to model macromolescular systems, and it can read or model build structures, energy minimize them by first- or second-derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations.
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DREIDING: A generic force field for molecular simulations
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
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