Quantum Mechanical Descriptors of Indazole-Containing Derivatives Using the DFT Method

2019 ◽  
Vol 6 (1) ◽  
Keyword(s):  
Dft Method ◽  
Quantum Mechanical

A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates

2015 ◽  
Vol 2 (8) ◽  
pp. 874-884 ◽  
Author(s):  
Yang Wang ◽  
Linjie Zheng ◽  
Donghui Wei ◽  
Mingsheng Tang
Keyword(s):  
Dft Method ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

The mechanism and stereoselectivity of the NHC-catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates have been investigated using the DFT method.

Operators and meaning of wave function

2016 ◽  
pp. 4039-4042
Author(s):  
Viliam Malcher
Keyword(s):  
Wave Function ◽  
Quantum Theory ◽  
State Vector ◽  
The State ◽  
Physical Significance ◽  
Central Problem ◽  
Quantum Mechanical ◽  
Mechanical Description ◽  
Quantum Mechanical Description ◽  
Interpretation Of Quantum Theory

The interpretation problems of quantum theory are considered. In the formalism of quantum theory the possible states of a system are described by a state vector. The state vector, which will be represented as |ψ> in Dirac notation, is the most general form of the quantum mechanical description. The central problem of the interpretation of quantum theory is to explain the physical significance of the |ψ>. In this paper we have shown that one of the best way to make of interpretation of wave function is to take the wave function as an operator.

Optical and Electrical Properties of Organic Conducting Polymers

2014 ◽  
Vol 8 (1) ◽  
pp. 1457-1463
Author(s):  
Salah Abdulla Hasoon
Keyword(s):  
Electrical Properties ◽  
Conjugated Polymer ◽  
Polymeric Materials ◽  
Quantum Mechanical ◽  
Optical And Electrical Properties ◽  
Electrically Conducting ◽  
Temperature Ranges ◽  
Lithium Tetrafluoroborate ◽  
Absorbance Peak ◽  
Polymerization Method

Novel electrically conducting polymeric materials are prepared in this work. Polythiophene (PT) and poly (3-Methelthiophene) (P3MT) films were prepared by electro-polymerization method using cyclic voltammetry in acetonitrile as a solvent and lithium tetrafluoroborate as the electrolyte on a gold electrode. Electrical properties of P3MT have been examined in different environments using UV-Vis absorption spectroscopy and quantum mechanical ab initio calculations, The observed absorption peaks at 314 and 415 nm, were attributed to the n-π* and π-π* transitions, respectively in the conjugated polymer chain, in contrast, the observed absorbance peak at 649 nm, is responsible for electric conduction. The temperature dependence of the conductivity can be fitted to the Arrhenius and the VTF equations in different temperature ranges.

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