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

2019 ◽  
Vol 6 (1) ◽  
2015 ◽  
Vol 2 (8) ◽  
pp. 874-884 ◽  
Author(s):  
Yang Wang ◽  
Linjie Zheng ◽  
Donghui Wei ◽  
Mingsheng Tang

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


2016 ◽  
pp. 4039-4042
Author(s):  
Viliam Malcher

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.


2014 ◽  
Vol 8 (1) ◽  
pp. 1457-1463
Author(s):  
Salah Abdulla Hasoon

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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