Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

2016 ◽  
Vol 1123 ◽  
pp. 344-354 ◽  
Author(s):  
Sihem Zaater ◽  
Afaf Bouchoucha ◽  
Safia Djebbar ◽  
Meziane Brahimi
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity ◽  
Vibrational Analysis ◽  
Functional Density ◽  
Functional Density Theory

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

scholarly journals Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study

2017 ◽  
Vol 6 (1) ◽  
pp. 18
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Computational Study ◽  
Molecular Geometry ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Reactivity Descriptors ◽  
Nlo Property ◽  
Functional Density Theory ◽  
Nucleophilic Reactivity

In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. Fukui index, polarizability, hyperpolarizability, second order NLO property and natural bond orbital (NBO) analyses have also employed to determine the reactivity of bis (1,4-dithiafulvalene) derivatives.

Rutile Molecular Model and its EUC Determination by PM7

2014 ◽  
Vol 976 ◽  
pp. 260-264
Author(s):  
C.H. Rios-Reyes ◽  
Luis Humberto Mendoza Huizar ◽  
Juan Coreño-Alonso
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Chemical Potential ◽  
Molecular Model ◽  
Theoretical Calculations ◽  
Chemical Reactivity ◽  
Total Hardness ◽  
Physical Parameters ◽  
Reactivity Descriptors ◽  
Cluster Properties

Rutile surface has been modeled in order to study its electronic properties as well as to determine its surface chemical reactivity. There have been constructed 10 different rutile structures, from a 6 atoms cluster (for the smallest) to a 356 atoms cluster (for the biggest). It was calculated for each cluster some physical parameters which are related to the electronic properties, such as work function, band gap, and density of states (DOS), in order to analyze the tendency of the cluster properties with the increase of atoms. From the data obtained, it was determined the Electronic Unit Cell (EUC), which refers to the modeled structure for what the electronic and reactivity properties of the system does no change, from clusters with different number of atoms. From the rutile EUC cluster it was determined its band gap with a value of 3.28 eV, which agreed with the experimental value of 3.0-3.1 eV. Furthermore, it was performed a reactivity surface study, which comprised the analysis of reactivity descriptors such as ionization potential, electronic affinity, total hardness, electronic chemical potential, electrophilicity and electronegativity. All theoretical calculations were performed using the semiempirical PM7 included in the 2012 version of MOPAC and the surfaces were modeled from crystallographic data.

Tailoring Surface Electronic Properties to Promote Chemical Reactivity

1996 ◽  
Vol 100 (2) ◽  
pp. 114-118 ◽  
Author(s):  
E. Bertel ◽  
P. Sandl ◽  
K. D. Rendulic ◽  
M. Beutl
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity
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