ChemInform Abstract: Combined Molecular Mechanics (MM2) and Molecular Orbital (AM1) Study of Periplanone-B and Analogues. Evaluation of Biological Activity from Electronic Properties and Geometries

ChemInform ◽  
2010 ◽  
Vol 23 (32) ◽  
pp. no-no
Author(s):  
K. SHIMAZAKI ◽  
M. MORI ◽  
K. OKADA ◽  
T. CHUMAN ◽  
H. GOTO ◽  
...  
Keyword(s):  
Biological Activity ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Periplanone B

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

Structural preferences of ν4-dienecyclopentadienyl complexes: molecular mechanics, molecular orbital and crystallographic studies

1998 ◽  
Vol 275-276 ◽  
pp. 263-273 ◽  
Author(s):  
Vitor Félix ◽  
Maria José Calhorda ◽  
Michael G.B. Drew ◽  
Isabel S. Gonçalves ◽  
Carlos C. Romão
Keyword(s):  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Structural Preferences
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