Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory

2014 ◽  
Vol 14 (10) ◽  
pp. 4997-5003 ◽  
Author(s):  
Mikhail V. Vener ◽  
Elena O. Levina ◽  
Oleg A. Koloskov ◽  
Alexey A. Rykounov ◽  
Alexander P. Voronin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
State Density ◽  
Functional Theory ◽  
Two Component

Pharmaceutical salts of emoxypine with dicarboxylic acids

2018 ◽  
Vol 74 (7) ◽  
pp. 797-806 ◽  
Author(s):  
Alex N. Manin ◽  
Alexander P. Voronin ◽  
Ksenia V. Drozd ◽  
Andrei V. Churakov ◽  
German L. Perlovich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dicarboxylic Acids ◽  
Lattice Energy ◽  
State Density ◽  
Functional Theory ◽  
One Dimensional ◽  
Fusion Enthalpy ◽  
Pharmaceutical Salts ◽  
Salt Forms

New salt forms of the antioxidant drug emoxypine (EMX, 2-ethyl-6-methylpyridin-3-ol) with pharmaceutically acceptable maleic (Mlt), malonic (Mln) and adipic (Adp) acids were obtained {emoxypinium maleate, C8H12NO+·C4H3O4 −, [EMX+Mlt], emoxypinium malonate, C8H12NO+·C3H3O4 −, [EMX+Mln], and emoxypinium adipate, C8H12NO+·C6H9O4 −, [EMX+Adp]} and their crystal structures determined. The molecular packing in the three EMX salts was studied by means of solid-state density functional theory (DFT), followed by QTAIMC (quantum theory of atoms in molecules and crystals) analysis. It was found that the major contribution to the packing energy comes from pyridine–carboxylate and hydroxy–carboxylate heterosynthons forming infinite one-dimensional ribbons, with [EMX+Adp] additionally stabilized by hydrogen-bonded C(9) chains of Adp− ions. The melting processes of the [EMX+Mlt] (1:1), [EMX+Mln] (1:1) and [EMX+Adp] (1:1) salts were studied and the fusion enthalpy was found to increase with the increase of the calculated lattice energy. The dissolution process of the EMX salts in buffer (pH 7.4) was also studied. It was found that the formation of binary crystals of EMX with dicarboxylic acids increases the EMX solubility by more than 30 times compared to its pure form.

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid

2017 ◽  
Vol 31 (13) ◽  
pp. 1750149 ◽  
Author(s):  
Ling Ding ◽  
Wen-Hui Fan ◽  
Xu Chen ◽  
Ze-You Chen ◽  
Chao Song
Keyword(s):  
Density Functional Theory ◽  
Nicotinic Acid ◽  
Density Functional ◽  
Isonicotinic Acid ◽  
Picolinic Acid ◽  
Molecular Crystals ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory ◽  
Absorption Features

We report, for the first time to our knowledge, the terahertz (THz) spectra of isonicotinic acid and 2-picolinic acid. The distinct THz spectral differences among these two isomers and nicotinic acid have also been observed, indicating that the THz vibrational modes are highly sensitive to the structural differences even in similar molecular crystals. Besides, solid-state density functional theory calculations reveal better qualitative agreement with the measured absorption features, which are related to the molecular vibrations of nicotinic acid and isonicotinic acid. As for 2-picolinic acid, the calculation based on the primitive cell reproduces the absorption features at 1.46, 1.82 and 2.46 THz originating from intermolecular vibrations. These results suggest that THz spectra can identify the complex intermolecular interactions even in similar molecular crystals, which shows potential applications in identifying isomers in food and pharmaceutical production.

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

2018 ◽  
Vol 20 (25) ◽  
pp. 17253-17261 ◽  
Author(s):  
Xiu-Qing Zhang ◽  
Jiao-Nan Yuan ◽  
Gurudeeban Selvaraj ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Molecular Dynamic ◽  
Density Functional ◽  
Md Simulations ◽  
State Density ◽  
Structure Property ◽  
Functional Theory ◽  
Interaction Structure ◽  
Structures And Properties

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure–property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT.

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