☆ 4.7 Article

Effect of Fluorination on the Polymorphism and Photomechanical Properties of Cinnamalmalononitrile Crystals

CRYSTAL GROWTH & DESIGN (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

The interplay of intra- and intermolecular errors in modeling conformational polymorphs

Gregory J. O. Beran et al.

Summary: This study investigates the conformational polymorphs of organic molecular crystals using various theoretical models, analyzing the impact of dispersion errors in density functionals on monomer conformational energies, intermolecular interactions, and crystal structures. The results provide insights into crystal structure prediction for flexible compounds and establish benchmark datasets for testing quantum chemistry models in complex systems.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Spin-component-scaled and dispersion-corrected second-order Moller-Plesset perturbation theory: a path toward chemical accuracy

Chandler Greenwell et al.

Summary: A spin-component-scaled, dispersion-corrected MP2 model (SCS-MP2D) is proposed to address the limitations of MP2 in describing dispersion interactions and reaction thermochemistry. Experimental results show that SCS-MP2D considerably improves the accuracy of MP2 and is comparable in accuracy and computational cost to state-of-the-art density functionals.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

How many more polymorphs of ROY remain undiscovered

Gregory J. O. Beran et al.

Summary: With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (ROY) has the largest number of fully characterized organic crystal polymorphs. The study reveals that the seven most stable ROY polymorphs and nine of the twelve lowest-energy forms have already been discovered experimentally. Future discovery of new polymorphs may require specialized crystallization techniques, while high-pressure experiments are predicted to reveal a new, more stable crystal form.

CHEMICAL SCIENCE (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Photoreactive Crystals Exhibiting [2+2] Photocycloaddition Reaction and Dynamic Effects

Bibhuti Bhusan Rath et al.

Summary: Conducting reactions in the solid state without solvents allows for structural characterization through single-crystal X-ray crystallography. Single-crystal to single-crystal reactions are commonly observed in [2+2] cycloaddition reactions, and the principles of crystal engineering can be applied to achieve desired reactivities and physical properties. Photoreactions in the solid state exhibit regio- and stereospecificity and yield quantitative photoproducts. Dynamic crystals that undergo mechanical responses to light or heat energy have emerged as smart actuating materials.

ACCOUNTS OF CHEMICAL RESEARCH (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular Clustering of Fenoxycarb and Salicylic Acid in Organic Solvents and Relation to Crystal Nucleation

Shubhangi Kakkar et al.

Summary: The molecular clustering of fenoxycarb and salicylic acid in organic solvents was studied using dynamic light scattering. The results showed the presence of nanometer-sized clusters in all solutions, which increased in size with increasing concentration and time. The cluster size was influenced by solubility and interfacial energy, and the nucleation behavior correlated with the cluster size in supersaturated solutions.

CRYSTAL GROWTH & DESIGN (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Crystal Polymorphism-dependent Fluorescence of Fluoroarene-substituted Anthracene Derivatives

Takahiro Kusukawa et al.

Summary: Fluorine-substituted 1-phenylanthracene derivatives were synthesized and their polymorphism-dependent fluorescence color change (B: blue and G: green) in the crystalline state was observed. The green luminous crystals (G) showed a 1D linear pi-pi stacked structure of the anthracene rings and intermolecular Ar-F center dot center dot center dot H-Ar hydrogen bonding, while the blue luminous crystals (B) had weaker or no pi-pi stacked anthracene rings.

CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

PyXtal: A Python library for crystal structure generation and symmetry analysis

Scott Fredericks et al.

Summary: PyXtal is a Python-based software package for generating structures with specific symmetry and chemical compositions for atomic and molecular systems. It can automatically find suitable combinations of Wyckoff positions and generate organic crystals of different dimensions, while also accepting user-defined parameters.

COMPUTER PHYSICS COMMUNICATIONS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

Chandler Greenwell et al.

Summary: This study investigates the impact of rubrene's electronic properties and crystal structure on carrier mobility, revealing an overestimation of twisting energy in DFT calculations and the potential for discovering new planar-core rubrene derivatives with lower twisting energies through solid form screening.

JOURNAL OF MATERIALS CHEMISTRY C (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Topochemical polymerizations for the solid-state synthesis of organic polymers

Kuntrapakam Hema et al.

Summary: Topochemical polymerizations are solid-state reactions driven by the alignment of monomers in the crystalline state, offering precise control over the tacticity, packing, and crystallinity of the polymer formed. These reactions occur under solvent- and catalyst-free conditions, resulting in high yield and selectivity/specificity without the need for tedious chromatographic purification. The polymerizations can be highly attractive over traditional solution-phase synthesis, allowing for polymers with sophisticated structures and desired topologies.

CHEMICAL SOCIETY REVIEWS (2021)

添加到收藏夹

Article Chemistry, Physical

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules

Chandler Greenwell et al.

CRYSTAL GROWTH & DESIGN (2020)

添加到收藏夹

Article Chemistry, Physical

An Information-Theory-Based Approach for Optimal Model Reduction of Biomolecules

Marco Giulini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Photomechanical molecular crystals and nanowire assemblies based on the [2+2] photodimerization of a phenylbutadiene derivative

Fei Tong et al.

JOURNAL OF MATERIALS CHEMISTRY C (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Chandler Greenwell et al.

CHEMICAL SCIENCE (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photosalient Behavior of Photoreactive Zn(II) Complexes

Khushboo Yadava et al.

CRYSTAL GROWTH & DESIGN (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Solid state photodimerization of 9-tert-butyl anthracene ester produces an exceptionally metastable polymorph according to first-principles calculations

Gregory J. O. Beran

CRYSTENGCOMM (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Crystal Nucleation of Tolbutamide in Solution: Relationship to Solvent, Solute Conformation, and Solution Structure

Jacek Zeglinski et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Time-Dependent Photodimerization of α-trans-Cinnamic Acid Studied by Photocalorimetry and NMR Spectroscopy

Tamas Panda et al.

CRYSTAL GROWTH & DESIGN (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Quantum-mechanical condensed matter simulations with CRYSTAL

Roberto Dovesi et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Chemistry, Physical

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

Sarah R. Whittleton et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Bending, Curling, Rolling, and Salient Behavior of Molecular Crystals Driven by [2+2] Cycloaddition of a Styrylbenzoxazole Derivative

Haoran Wang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Facts and fictions about polymorphism

Aurora J. Cruz-Cabeza et al.

CHEMICAL SOCIETY REVIEWS (2015)

添加到收藏夹

Article Chemistry, Physical

Photosalient Behavior of Photoreactive Crystals

Raghavender Medishetty et al.

CHEMISTRY OF MATERIALS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Reversible Single-Crystal-to-Single-Crystal Photochemical Formation and Thermal Cleavage of a Cyclobutane Ring

Goutam Kumar Kole et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Single Crystals Popping Under UV Light: A Photosalient Effect Triggered by a [2+2] Cycloaddition Reaction

Raghavender Medishetty et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Physical

Improved Solid-State Photomechanical Materials by Fluorine Substitution of 9-Anthracene Carboxylic Acid

Lingyan Zhu et al.

CHEMISTRY OF MATERIALS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Corrected small basis set Hartree-Fock method for large systems

Rebecca Sure et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dependence of the solid-state photomechanical response of 4-chlorocinnamic acid on crystal shape and size

Taehyung Kim et al.

CRYSTENGCOMM (2012)

添加到收藏夹

Article Chemistry, Physical

Van der Waals interactions in solids using the exchange-hole dipole moment model

A. Otero-de-la-Roza et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Conformational analysis of 2-anthryl-ethylene derivatives: Photochemical and computational investigation

U. Srinivas et al.

JOURNAL OF STRUCTURAL CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Crystal Structures and Photophysical Properties of 9-Anthracene Carboxylic Acid Derivatives for Photomechanical Applications

Lingyan Zhu et al.

CRYSTAL GROWTH & DESIGN (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Topochemistry and Photomechanical Effects in Crystals of Green Fluorescent Protein-like Chromophores: Effects of Hydrogen Bonding and Crystal Packing

Pane Naumov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Strategy for control of crystallization of polymorphs

Mitsutaka Kitamura

CRYSTENGCOMM (2009)

添加到收藏夹

Article Chemistry, Physical

Kinetics of the Single-Crystal to Single-Crystal Two-Photon Photodimerization of α-trans-Cinnamic Acid to α-Truxillic Acid

Jason B. Benedict et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Review Chemistry, Multidisciplinary

Conformational polymorphism in organic crystals

Ashwini Nangia

ACCOUNTS OF CHEMICAL RESEARCH (2008)

添加到收藏夹

Review Chemistry, Multidisciplinary

Supramolecular control of reactivity in the solid state: From templates to ladderanes to metal-organic frameworks

Leonard R. Macgillivray et al.

ACCOUNTS OF CHEMICAL RESEARCH (2008)

添加到收藏夹

Article Chemistry, Physical

An Unexpected Phase Transition during the [2+2] Photocycloaddition Reaction of Cinnamic Acid to Truxillic Acid: Changes in Polymorphism Monitored by Solid-State NMR

Ryan C. Nieuwendaal et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Transient states in [2+2] photodimerization of cinnamic acid: Correlation of solid-state NMR and X-ray analysis

Mujeeb Khan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

添加到收藏夹

Article Chemistry, Physical

Solid-state photodimerization kinetics of α-trans-cinnamic acid to α-truxillic acid studied via solid-state NMR

M Bertmer et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

添加到收藏夹

Article Chemistry, Physical

Aspects of the photodimerization mechanism of 2,4-dichlorocinnamic acid studied by kinetic photocrystallography

J Davaasambuu et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

添加到收藏夹

Review Crystallography

Single-crystal-to-single-crystal [2+2] photodimerizations: from discovery to design

T Friscic et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

Wavelength dependent regioselective E(trans)→Z(cis) photoisomerization in anthryldienes

MJR Reddy et al.

CHEMISTRY LETTERS (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.