An OFF–ON–OFF type of pH fluorescent sensor: Benzo[c,d]indole-based dimethine cyanine dye-synthesis, spectral properties and density functional theory studies

2014 ◽  
Vol 154 ◽  
pp. 124-130 ◽  
Author(s):  
Qi Liu ◽  
Xiao Hong Su ◽  
Lan Ying Wang ◽  
Wei Sun ◽  
Yi Bo Lei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Fluorescent Sensor ◽  
Cyanine Dye ◽  
Functional Theory

Structures and spectral properties of heteroleptic copper (I) complexes: A theoretical study based on density functional theory

2012 ◽  
Vol 15 (2-3) ◽  
pp. 255-266 ◽  
Author(s):  
Megumi Kayanuma ◽  
Narayan Bera ◽  
Martina Sandroni ◽  
Yann Pellegrin ◽  
Errol Blart ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory

scholarly journals Some Trinitroazetidine Isomers - A DFT Treatment

2021 ◽  
pp. 85-98
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
High Energy ◽  
Explosive Material ◽  
Functional Theory ◽  
The Impact

The present study considers some trinitroazetidine isomers within the realm of density functional theory (B3LYP/6-311++G(d,p)). One of the isomers considered is 1,3,3-trinitroazetidine (TNAZ) which is the well known insensitive high energy explosive material. Various structural, energetic, quantum chemical and spectral properties of the isomers have been harvested and discussed. Some of the isomers have nitramine bonds and some possess only C-NO2 bonds. The results indicate that the nitramine moiety somewhat destabilizes the structure electronically but increases the impact insensitivity.

scholarly journals A Composite of NTO and TNAZ-A DFT Treatment

2021 ◽  
pp. 261-274
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Explosive Materials

NTO and TNAZ are two important explosive materials. In the present study, 1:1 molar composite of them are investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Certain quantum chemical, physicochemical and spectral properties of the composite have been harvested and compared with the respective values of its components. The formation of composite is exothermic and favorable. The components in the composite undergo certain type of interaction to affect properties of each other.

Study of spectral properties of bis(1,10-phenanthroline) silicon hexacoordinated complexes by density functional theory

2008 ◽  
Vol 108 (14) ◽  
pp. 2641-2647 ◽  
Author(s):  
Irina Irgibaeva ◽  
Anuar Aldongarov ◽  
Nikolay Barashkov ◽  
Thomas Schmedake
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Functional Theory

Investigating the optical properties of BOIMPY dyes using ab initio tools

2017 ◽  
Vol 19 (16) ◽  
pp. 10554-10561 ◽  
Author(s):  
Boris Le Guennic ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
Adèle D. Laurent ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Td Dft ◽  
Large Panel ◽  
Dependent Density

Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

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