Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory

2012 ◽  
pp. 901-938 ◽  
Author(s):  
Veronica Barone ◽  
Oded Hod ◽  
Juan E. Peralta
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanostructures ◽  
Density Functional ◽  
Functional Theory ◽  
One Dimensional

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.

One-Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies

ChemPlusChem ◽  
2014 ◽  
Vol 79 (7) ◽  
pp. 951-961 ◽  
Author(s):  
Miguel Cortijo ◽  
Santiago Herrero ◽  
Belén Jerez ◽  
Reyes Jiménez-Aparicio ◽  
Josefina Perles ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
One Dimensional

scholarly journals Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain

2017 ◽  
Vol 19 (29) ◽  
pp. 18880-18889 ◽  
Author(s):  
Kevin Jenni ◽  
Lena Scherthan ◽  
Isabelle Faus ◽  
Jennifer Marx ◽  
Cornelius Strohm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Spin States ◽  
Functional Theory ◽  
Vibrational Dynamics ◽  
One Dimensional ◽  
High Spin States

NIS experiments display the vibrational dynamics of the low- and high-spin states of the 1D spin crossover compound [Fe(trzH)2(trz)](BF4) (1).

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