4.6 Article

Quantitative analysis of intermolecular interactions in crystalline substituted triazoles

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。
Review Chemistry, Multidisciplinary

Crystal Engineering of Pharmaceutical Cocrystals in the Discovery and Development of Improved Drugs

Geetha Bolla et al.

Summary: Crystal engineering is a discipline that started in the 1970s, focusing on the study of topochemical reactions in the solid state. One important application of crystal engineering is in the design of pharmaceutical cocrystals, which can systematically tune the physicochemical properties of drugs without altering their molecular structure. This review traces the development of supramolecular synthons as robust hydrogen bond patterns for pharmaceutical cocrystal design, and discusses recent advancements in the field that have led to the launch of several drugs with improved efficacy and bioavailability. The importance of pharmaceutical cocrystals lies in their ability to bridge the gap between drug discovery and development, and their potential to provide high-value pharmaceuticals with economic and environmental benefits.

CHEMICAL REVIEWS (2022)

Article Chemistry, Multidisciplinary

Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge Transfer Cocrystals

Rohit Bhowal et al.

Summary: Six new binary charge-transfer (CT) cocrystals were synthesized using a solvent drop-assisted mechanochemical grinding method, showing remarkable color changes during the grinding process. The cocrystals exhibited diverse dielectric response in alternating electric fields, with potential high permittivity due to the nature and strength of CT interactions. The introduction of rotational dynamics in noncentrosymmetric molecules significantly enhanced their dielectric properties, suggesting a wide range of potential applications in materials science for D-A-based organic CT systems with mixed stacks.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Supramolecular association and quantification of intermolecular interactions of 4′-functionalized 2,2′:6′,2-terpyridines: Experimental observation and theoretical studies

Suparna Tripathi et al.

Summary: Three versatile 4'-substituted 2,2':6',2''-terpyridine compounds with different substitutions have been synthesized and structurally characterized. The crystal structures show stabilization through C-H⋯π and π-π stacking interactions. Intermolecular interactions were quantified and characterized using Hirshfeld surface analyses and Bader's AIM theory.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Multidisciplinary

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals

Peter R. Spackman et al.

Summary: CrystalExplorer is a native cross-platform program that supports visualization and investigation of molecular crystal structures, with enhanced capabilities for calculating intermolecular interactions and quantum-mechanical properties. The software, including the latest version CrystalExplorer21, is available for free download and academic research use.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)

Article Chemistry, Multidisciplinary

Mercury 4.0: from visualization to analysis, design and prediction

Clare F. Macrae et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2020)

Article Crystallography

checkCIF validation ALERTS: what they mean and how to respond

Anthony L. Spek

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

Definition of the chalcogen bond (IUPAC Recommendations 2019)

Christer B. Aakeroy et al.

PURE AND APPLIED CHEMISTRY (2019)

Review Chemistry, Inorganic & Nuclear

Fluorinated elements of Group 15 as pnictogen bond donor sites

Patrick Scilabra et al.

JOURNAL OF FLUORINE CHEMISTRY (2017)

Review Chemistry, Multidisciplinary

Mechanically Responsive Molecular Crystals

Pance Naumov et al.

CHEMICAL REVIEWS (2015)

Article Chemistry, Multidisciplinary

Crystal structure refinement with SHELXL

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2015)

Review Chemistry, Multidisciplinary

Conformational Polymorphism

Aurora J. Cruz-Cabeza et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Physical

CH-pi hydrogen bonds in biological macromolecules

Motohiro Nishio et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Software Review Chemistry, Multidisciplinary

WinGX and ORTEP for Windows: an update

Louis J. Farrugia

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2012)

Article Chemistry, Multidisciplinary

Rethinking the term pi-stacking

Chelsea R. Martinez et al.

CHEMICAL SCIENCE (2012)

Article Chemistry, Physical

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Julia Contreras-Garcia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Lone pair-pi interactions: a new supramolecular bond?

Tiddo J. Mooibroek et al.

CRYSTENGCOMM (2008)

Article Chemistry, Multidisciplinary

A short history of SHELX

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2008)

Article Chemistry, Multidisciplinary

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Joshua J. McKinnon et al.

CHEMICAL COMMUNICATIONS (2007)

Review Chemistry, Multidisciplinary

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

JJ McKinnon et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2004)

Article Chemistry, Multidisciplinary

Fingerprinting intermolecular interactions in molecular crystals

MA Spackman et al.

CRYSTENGCOMM (2002)