The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections

2008 ◽  
Vol 10 (19) ◽  
pp. 2767 ◽  
Author(s):  
Raman Sharma ◽  
Jonathan P. McNamara ◽  
Rajesh K. Raju ◽  
Mark A. Vincent ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Amino Acids ◽  
Molecular Orbital ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Aromatic Systems ◽  
Semi Empirical

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Density Functional Molecular Orbital Calculations on Longer DNA–DNA and PNA–DNA Double Strands

2007 ◽  
pp. 299-303
Author(s):  
Takayuki Natsume ◽  
Yasuyuki Ishikawa ◽  
Kenichi Dedachi ◽  
Noriyuki Kurita
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Molecular Orbital Calculations

Molecular orbital calculations for sulphur-nitrogen heterocycles. I. The 3-hydroxyisothiazole system

1968 ◽  
Vol 21 (5) ◽  
pp. 1113 ◽  
Author(s):  
JR Christie ◽  
B Selinger
Keyword(s):  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Related Species ◽  
Nitrogen Heterocycles ◽  
Chemical Properties ◽  
Molecular Orbital Calculations ◽  
Semi Empirical ◽  
Scf Calculations

LCAO-SCF calculations of various types have been performed for 3-hydroxy-isothiazole and related species. A perturbation analysis has shown that the values assigned to some of the semi-empirical parameters affect the results to a greater extent than has been supposed. Some of the chemical properties can be rationalized on the basis of these calculations.

Theoretical CD Spectrum Evaluation of the Indolylfulgide Molecules by Using Semi-Empirical Molecular Orbital Calculations

2001 ◽  
Vol 74 (6) ◽  
pp. 1101-1108 ◽  
Author(s):  
Eikoh Ankai ◽  
Kazuhisa Sakakibara ◽  
Soichi Uchida ◽  
Yuki Uchida ◽  
Yayoi Yokoyama ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Cd Spectrum ◽  
Semi Empirical ◽  
Spectrum Evaluation

The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections

2008 ◽  
Vol 10 (1) ◽  
pp. 128-135 ◽  
Author(s):  
Jonathan P. McNamara ◽  
Raman Sharma ◽  
Mark A. Vincent ◽  
Ian H. Hillier ◽  
Claudio A. Morgado
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Orbital ◽  
Density Functional ◽  
Semi Empirical
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