Modified Corrections for London Forces in Solid-State Density Functional Theory Calculations of Structure and Lattice Dynamics of Molecular Crystals

2012 ◽  
Vol 116 (25) ◽  
pp. 6927-6934 ◽  
Author(s):  
Matthew D. King ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Molecular Crystals ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory

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.

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

The Structure of (SCN)x: A Study Using Molecular and Solid-State Density Functional Theory Calculations

2009 ◽  
Vol 15 (11) ◽  
pp. 2687-2692 ◽  
Author(s):  
Herbert A. Früchtl ◽  
Tanja van Mourik ◽  
Chris J. Pickard ◽  
J. Derek Woollins
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory

Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers

2015 ◽  
Vol 119 (29) ◽  
pp. 7991-7999 ◽  
Author(s):  
Jyotirmayee Dash ◽  
Shaumik Ray ◽  
Kathirvel Nallappan ◽  
Vaibhav Kaware ◽  
Nitin Basutkar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

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