scholarly journals Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies:  Application to Glycylglycine,dl-Histidine, anddl-Proline and Comparison with Theory

2000 ◽  
Vol 104 (9) ◽  
pp. 2183-2188 ◽  
Author(s):  
Yuriy A. Abramov ◽  
Anatoliy Volkov ◽  
Guang Wu ◽  
Philip Coppens
Keyword(s):  
Intermolecular Interactions ◽  
X Ray ◽  
Charge Densities ◽  
Lattice Energies

Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides

2018 ◽  
Vol 233 (9-10) ◽  
pp. 641-648 ◽  
Author(s):  
Mark A. Spackman
Keyword(s):  
Intermolecular Interactions ◽  
Cyclic Ethers ◽  
Interaction Energies ◽  
X Ray Diffraction ◽  
Weakly Bound ◽  
X Ray ◽  
Experimental Interaction ◽  
Lattice Energies ◽  
Experimental Electron Density ◽  
Careful Investigation

Abstract CE-B3LYP model energies are used to investigate intermolecular interactions in crystals of the relatively weakly bound cyclic ethers, as well as a number of substituted epoxides that have been the focus of high-quality experimental electron density studies. This approach readily provides a complete picture of all intermolecular interactions in these molecular crystals, and CE-B3LYP lattice energies for the unsubstituted cyclic ethers are in excellent agreement with available thermodynamic data. When compared with the outcomes of multipole modelling of X-ray diffraction data, these results suggest that experimental interaction energies are typically underestimated and, contrarily, experimental lattice energies are typically overestimated. These observations deserve careful investigation.

X-Ray Charge Densities and Chemical Bonding

1997 ◽  
Author(s):  
Philip Coppens
Keyword(s):  
Chemical Bonding ◽  
Electron Density Distribution ◽  
Comprehensive Treatment ◽  
X Ray Diffraction ◽  
X Ray ◽  
Charge Densities ◽  
Fundamental Information ◽  
Thermodynamic Measurements ◽  
Lattice Energies ◽  
Theoretical Results

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.

Structural (X-ray), spectroscopic (FT-IR, FT-Raman) and computational (DFT) analysis of intermolecular interactions in 1H-indazole-3-carbaldehyde

2021 ◽  
pp. 130318
Author(s):  
Barbara Morzyk-Ociepa ◽  
Ksenia Szmigiel-Bakalarz ◽  
Markus Nentwig ◽  
Oliver Oeckler ◽  
Magdalena Malik
Keyword(s):  
Intermolecular Interactions ◽  
X Ray ◽  
Ft Ir ◽  
Ft Raman

Substituent and Solvent Effects on Intermolecular Interactions in Crystals of N-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies

2014 ◽  
Vol 14 (5) ◽  
pp. 2263-2281 ◽  
Author(s):  
Liliana Mazur ◽  
Katarzyna N. Jarzembska ◽  
Radosław Kamiński ◽  
Krzysztof Woźniak ◽  
Edyta Pindelska ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Solvent Effects ◽  
Solid State Nmr ◽  
Computational Studies ◽  
X Ray

New solvates and a salt of the anti-HIV compound etravirine

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Marieta Muresan-Pop ◽  
Sergiu Macavei ◽  
Alexandru Turza ◽  
Gheorghe Borodi
Keyword(s):  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Force Field ◽  
Single Crystal ◽  
Total Energy ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Energies ◽  
Anti Hiv

Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+·0.5C2O4 2−} were obtained. The crystal structures were solved by single-crystal X-ray diffraction and analyzed by powder X-ray diffraction, and the intermolecular interactions were explored by Hirshfeld surface analysis. Lattice energies were evaluated using the atom–atom force field Coulomb–London–Pauli (AA CLP) approximation, which distributes the total energy as four separate contributions: Coulombic, polarization, dispersion and repulsion. The formation of the solvates and the oxalate salt was further characterized by thermal analysis and IR spectroscopy.

scholarly journals Iron(II) Complexes with Boron Cluster Anion [B10Cl10]2-: Intermolecular Interactions according to35Cl NQR Spectroscopy and X-ray Diffraction

2017 ◽  
Vol 643 (23) ◽  
pp. 1939-1947 ◽  
Author(s):  
Eleonora A. Kravchenko ◽  
Andrei. A. Gippius ◽  
Irina N. Polyakova† ◽  
Varvara V. Avdeeva ◽  
Elena A. Malinina ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Cluster Anion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Boron Cluster ◽  
Boron Cluster Anion

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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