A DFT study of the adsorption of glycine in the interlayer space of montmorillonite

2017 ◽  
Vol 19 (23) ◽  
pp. 14961-14971 ◽  
Author(s):  
Elizabeth Escamilla-Roa ◽  
F. Javier Huertas ◽  
Alfonso Hernández-Laguna ◽  
C. Ignacio Sainz-Díaz
Keyword(s):  
Interlayer Space ◽  
Dft Study ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
First Time

The adsorption of glycine on the surface of montmorillonite was observed for the first time by quantum mechanical calculations, finding zwitterions and glycinium cations.

Frequencies and Normal Modes of Benz(a)anthracene. A MINDO/3-FORCES Treatment

2001 ◽  
Vol 56 (6-7) ◽  
pp. 493-498
Author(s):  
Rehab M. Kubba ◽  
Muthana Shanshal
Keyword(s):  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Quantum Mechanical ◽  
Ir Absorption ◽  
Quantum Mechanical Calculations ◽  
Vibration Frequencies ◽  
Normal Coordinate ◽  
First Time

Abstract Quantum mechanical calculations, based on the MINDO/3-FORCES method, of the vibration fre­quencies and IR absorption intensities of benz(a)anthracene are reported and compared with calculated vibration frequencies of that molecule. For the first time a complete normal coordinate analysis for the molecule is reported. Interesting correlations between vibration motions of the same type but different symmetries are reported.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
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