On the structural and electronic properties of poly(dicarbon monofluoride): solid-state semi-empirical INDO study

2003 ◽  
Vol 174 (2) ◽  
pp. 233-240 ◽  
Author(s):  
Peter Pelikán ◽  
Jozef Noga ◽  
Stanislav Biskupič
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
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.

Ab initiocalculations of structural and electronic properties of gallium solid-state phases

1995 ◽  
Vol 52 (14) ◽  
pp. 9988-9998 ◽  
Author(s):  
M. Bernasconi ◽  
Guido L. Chiarotti ◽  
E. Tosatti
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Structural And Electronic Properties

STRUCTURAL AND ELECTRONIC PROPERTIES OF AlP DOPED HÜCKEL TYPE CYCLACENE WITH FOUR BENZENOID RINGS

2003 ◽  
Vol 14 (09) ◽  
pp. 1183-1189 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Electronic Properties ◽  
The Other ◽  
Present Structure ◽  
Structural And Electronic Properties ◽  
Points Of View ◽  
Semi Empirical

Cyclacene of the Hückel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.

ChemInform Abstract: Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-((Se2N2C)C6H4( CN2Se2)).

ChemInform ◽  
2010 ◽  
Vol 23 (26) ◽  
pp. no-no
Author(s):  
A. W. CORDES ◽  
R. C. HADDON ◽  
R. G. HICKS ◽  
R. T. OAKLEY ◽  
T. T. M. PALSTRA ◽  
...  
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Sign in / Sign up

Export Citation Format

Share Document