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Crystallography and molecular interactions
Research Guide
What is Crystallography and molecular interactions?
Crystallography and molecular interactions is the study of crystal structures and noncovalent interactions such as hydrogen bonding, halogen bonding, aromatic ring interactions, crystal engineering, cocrystal formation, and mechanochemistry in molecular crystals and supramolecular chemistry.
This field encompasses 44,511 works focused on diverse noncovalent interactions in molecular crystals. Key computational tools like DFT-D methods provide accurate parametrization for dispersion corrections across 94 elements, as shown by Grimme et al. (2010). Crystal structure refinement programs such as SHELXL and OLEX2 enable precise analysis and validation using the CIF format.
Topic Hierarchy
Research Sub-Topics
Hydrogen Bonding in Molecular Crystals
Researchers analyze the geometry, strength, and cooperativity of hydrogen bonds using crystallographic data and quantum chemical calculations to predict crystal packing motifs. Studies explore charge density distributions and energy frameworks in complex organic solids.
Halogen Bonding Interactions
This subtopic investigates the directional sigma-hole interactions of halogens in crystal structures, their tunability, and competition with hydrogen bonds using experimental and computational methods. Applications include crystal structure prediction and materials design.
Crystal Engineering of Cocrystals
Studies focus on designing multicomponent crystals via supramolecular synthons between APIs and coformers to modify solubility, stability, and bioavailability. Research includes screening strategies, structural databases, and property prediction models.
Dispersion Corrections in DFT for Noncovalent Interactions
Researchers benchmark and develop damping functions, atom-pairwise potentials, and range-separated functionals to accurately model van der Waals forces in molecular crystals. Applications span energy frameworks and lattice energy calculations.
Mechanochemistry in Supramolecular Systems
This field examines solvent-free synthesis of cocrystals, polymorph control, and reaction mechanisms under ball-milling conditions using in situ monitoring and computational simulations. Research targets scalable green synthesis routes.
Why It Matters
Accurate modeling of noncovalent interactions supports drug design, materials science, and supramolecular assembly by predicting molecular crystal stability. Grimme et al. (2010) parametrized DFT-D for 94 elements H-Pu, achieving higher accuracy in dispersion corrections for broad chemical applications with 53,172 citations. Sheldrick (2014) refined SHELXL for CIF-based validation, facilitating archiving of over 40,789 cited structures in crystallography workflows. These tools underpin crystal engineering of cocrystals and mechanochemical processes in industries like pharmaceuticals.
Reading Guide
Where to Start
"Crystal structure refinement with SHELXL" by Sheldrick (2014), as it provides a practical, simplified tool for CIF-based refinement central to crystallographic workflows.
Key Papers Explained
Grimme et al. (2010) "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu" builds on Grimme (2006) "Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction" by refining dispersion coefficients; Grimme et al. (2011) "Effect of the damping function in dispersion corrected density functional theory" tests damping impacts across functionals. Sheldrick (2014) "Crystal structure refinement with SHELXL" and Dolomanov et al. (2009) "OLEX2: a complete structure solution, refinement and analysis program" connect experimental refinement, with Sheldrick (1990) "Phase annealing in SHELX-90: direct methods for larger structures" enabling phase solutions for input to these refiners. Lu and Chen (2011) "Multiwfn: A multifunctional wavefunction analyzer" analyzes outputs from these DFT and crystallographic tools.
Paper Timeline
Most-cited paper highlighted in red. Papers ordered chronologically.
Advanced Directions
Recent extensions benchmark damping in DFT-D across 12 functionals, as in Grimme et al. (2011), with focus on rational damping for short-range accuracy. M06 functionals by Zhao and Truhlar (2007) advance noncovalent predictions for transition elements. Balanced basis sets by Weigend and Ahlrichs (2005) support quadruple zeta quality up to Rn.
Papers at a Glance
Frequently Asked Questions
What is DFT-D and its role in molecular interactions?
DFT-D is a dispersion correction added to density functional theory for accurate treatment of noncovalent interactions. Grimme et al. (2010) refined it with atom-pairwise specific coefficients and cutoff radii for 94 elements H-Pu. The method reduces empiricism and extends applicability across chemistry.
How does SHELXL contribute to crystallography?
SHELXL refines crystal structures using the CIF format for validation and archiving. Sheldrick (2014) simplified it to a single file input, coupling improvements with CIF development. It supports routine refinement in structural chemistry.
What functions does Multiwfn provide for wavefunction analysis?
Multiwfn analyzes wavefunctions by calculating real-space functions like electrostatic potential and electron localization. Lu and Chen (2011) included population analysis and visualization in planes or volumes. It aids study of intermolecular interactions.
What is OLEX2 used for in crystal structure analysis?
OLEX2 determines, visualizes, refines, and analyzes molecular crystal structures. Dolomanov et al. (2009) developed its graphical interface for solution, refinement, and reporting. It streamlines workflows in crystallography.
How do natural bond orbitals explain intermolecular interactions?
Natural bond orbitals provide a donor-acceptor viewpoint for intermolecular interactions. Reed et al. (1988) described charge transfer and stabilization energies in this framework. The approach quantifies hydrogen bonding and other noncovalent forces.
What are M06 functionals designed for?
M06 functionals handle main group thermochemistry, kinetics, noncovalent interactions, and transition metals. Zhao and Truhlar (2007) parametrized M06 and M06-2X with systematic testing against 12 other functionals. They improve accuracy for diverse chemical systems.
Open Research Questions
- ? How can damping functions in DFT-D be optimized beyond current zero-damping and rational forms for all molecular systems?
- ? What refinements to phase annealing methods like those in SHELX-90 will solve larger crystal structures more reliably?
- ? Which basis set designs extend quadruple zeta valence accuracy to heavier elements beyond Rn while maintaining balance?
- ? How do donor-acceptor interactions in natural bond orbitals scale to complex supramolecular assemblies?
- ? What parametrizations improve density functionals for mechanochemistry in molecular crystals?
Recent Trends
The field maintains 44,511 works with sustained focus on dispersion corrections, as Grimme et al. showed minimal damping function impact across 12 functionals.
2011High citation rates persist for refinement tools like Sheldrick at 40,789 citations and Dolomanov et al. (2009) at 30,032 citations.
2014No preprints or news in the last 12 months indicate steady methodological refinement over new shifts.
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