Non-covalent intermolecular carbon–carbon interactions in polyynes

Polyynes, the smaller analogues of one dimensional infinite chain carbon allotrope carbyne, have been studied for the type and strength of the intermolecular interactions in their dimer and tetramer complexes using density functional theory.

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3β-Acetoxy cholest-5-ene crystals: Catalytic synthesis, structural elucidation, contribution of intermolecular interactions and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128833 ◽

2020 ◽

Vol 1221 ◽

pp. 128833

Author(s):

Ashraf Mashrai ◽

Mohammad Jane Alam ◽

Bushra Amer ◽

Musheer Ahmed ◽

Shabbir Ahmad

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Catalytic Synthesis ◽

Structural Elucidation ◽

Functional Theory

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Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/9/099601 ◽

2012 ◽

Vol 24 (9) ◽

pp. 099601 ◽

Cited By ~ 2

Author(s):

A Akande ◽

S Sanvito

Keyword(s):

Density Functional Theory ◽

Hubbard Model ◽

Density Functional ◽

Persistent Current ◽

Functional Theory ◽

One Dimensional ◽

Lattice Density ◽

Drude Weight ◽

Lattice Density Functional Theory ◽

The One

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A Density Functional Theory Study of Side Chains Effects on the Intermolecular Interactions and Electronic Structures of Small Molecular Acceptors for Organic Photovoltaics

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.10846 ◽

2016 ◽

Vol 37 (8) ◽

pp. 1244-1252 ◽

Cited By ~ 1

Author(s):

Eunji Ko ◽

Dongwook Kim

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Organic Photovoltaics ◽

Electronic Structures ◽

Density Functional ◽

Side Chains ◽

Density Functional Theory Study ◽

Functional Theory

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

ChemistrySelect ◽

10.1002/slct.201800652 ◽

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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Exciton spectrum within the time-dependent density-functional theory in two models of one-dimensional periodic potential

2019 Days on Diffraction (DD) ◽

10.1109/dd46733.2019.9016587 ◽

2019 ◽

Author(s):

N.V. Kharuk ◽

V.V. Zalipaev ◽

D.R. Gulevich

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Periodic Potential ◽

Time Dependent ◽

Functional Theory ◽

One Dimensional ◽

Exciton Spectrum ◽

Dependent Density

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Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

Physical Chemistry Chemical Physics ◽

10.1039/b612585a ◽

2006 ◽

Vol 8 (45) ◽

pp. 5287 ◽

Cited By ~ 340

Author(s):

Jens Antony ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Functional Theory ◽

Biologically Relevant ◽

Biologically Relevant Molecules

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Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.07.023 ◽

2008 ◽

Vol 867 (1-3) ◽

pp. 78-84 ◽

Cited By ~ 13

Author(s):

Alireza Najafi Chermahini ◽

Aseyeh Ghaedi ◽

Abbas Teimouri ◽

Fariborz Momenbeik ◽

Hossein A. Dabbagh

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Pharmaceutical salts of emoxypine with dicarboxylic acids

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229618007386 ◽

2018 ◽

Vol 74 (7) ◽

pp. 797-806 ◽

Cited By ~ 4

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.

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