Molecular orbital interpretation of the ultra-violet absorption spectra of unconjugated aliphatic nitramines

1969 ◽  
Vol 65 ◽  
pp. 904 ◽  
Author(s):  
J. Stals ◽  
C. G. Barraclough ◽  
A. S. Buchanan
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbital ◽  
Ultra Violet

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.

The ultra-violet absorption spectra of some methyl-substituted benziminazoles

1951 ◽  
Vol 4 (5) ◽  
pp. 338-347 ◽  
Author(s):  
G.H. Beaven ◽  
E.R. Holiday ◽  
E.A. Johnson
Keyword(s):  
Absorption Spectra ◽  
Ultra Violet

Melting and crystal structure: association in nitrate melts

1965 ◽  
Vol 285 (1401) ◽  
pp. 263-274 ◽  
Keyword(s):  
Absorption Spectra ◽  
Freezing Point ◽  
Ultra Violet ◽  
Linear Variation ◽  
Univalent Cations ◽  
Electrical Conductivities ◽  
Alkaline Earths ◽  
Linear Effects ◽  
Nitrate Anions ◽  
Structure Association

By using various mixtures, properties of molten nitrates can be studied at temperatures well below the freezing points of any pure nitrates of alkalis or alkaline earths. Molar volumes, viscosities, electrical conductivities and ultra-violet absorption spectra have been investigated in this way for mixed nitrate melts down to 140°C. For a typical pair of uni-univalent cations, such as potassium and sodium, each of these properties shows practically linear variation for all mixtures down to the lowest temperatures studied. On the other hand, cations such as calcium with a higher polarizing power cause marked deviations from linearity in transport properties and absorption spectra in certain mixtures. However, even in such mixtures no excess volume is found, and temperature variation of the molar volume remains linear. Effects observed are discussed in terms of the closest approach between cations and the nitrate anions in these melts. As the temperature falls, there appears to be progressive formation of regions of increased packing density in the melt and corresponding irregular voids. These more densely packed regions may be termed ‘clusters’ or ‘associated’ groups of ions. Although probably smaller, such transient clusters have analogies with ‘flickering clusters’ proposed in some models for water near its freezing point.

Ultra-violet Absorption Spectra of the Diazines

Nature ◽  
1960 ◽  
Vol 187 (4736) ◽  
pp. 500-501 ◽  
Author(s):  
K. KEITH INNES ◽  
JAMES A. MERRITT ◽  
WAYNE C. TINCHER ◽  
SHELBY G. TILFORD
Keyword(s):  
Absorption Spectra ◽  
Ultra Violet
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