Theoretical Study of Acenaphthylene and its Derivatives

Subject Areas : Journal of Physical & Theoretical Chemistry

Received: 2015-05-23 Accepted : 2015-05-23 Published : 2009-11-01

Keywords: PAH, Acenaphthylene, Electronic structure, Chemical models,

Abstract :

Polycyclic Aromatic Hydrocarbon (PAH) plays an important role in the formation of combustion-generatedparticles such as soot, and their presence in atmosphere aerosols has been widely shown. The formation of five-membered rings, detected in combustion effluent, is of great interest due to their genotoxic activity.The present study reports an investigation of the electronic structure of Acenaphthylene by use of differentchemical models ..We also made a comparison between different chemical models.Donor-acceptor disubstituted, enthalpy, entropy and rotation and transition division function at Zero pointenergy wiD be compared mu.The isotropic and anisotropic tensor of the Acenaphthylene structure were calculated with different chemicalmodels HT /6-31(i*, HF16-31i-G*, HF/6-1 -.Gm% BLYP/6-31 G^, BLYPi6-31+62, BLYP/6-31-fiffm,B3LYIN6-316*, B3LYP/6-31.G. and B3LYP(6-31-H-0**, as well.

References:

Sepration and determination trace amount of cadmium ions in real and water samples by cloud point extraction - flame atomic absorption spectrophotometry after preconcentration with non-ionic surfactant Triton-X114
Print Date : 2018-01-01
QSAR study of camptothecin derivatives as anticancer drugs using genetic algorithm and multiple linear regression analysis
Print Date : 2023-03-01
Electroanalysis of Trace Amount Hg2+ Ion in Water Samples Using Sensor Co3O4-CeO2-ZnO/CPE and Square Wave Anodic Stripping Voltammetry (SWASV) Method
Print Date : 2022-02-01
Ultrasonic Assisted Removal of humic acids (HAs) from aqueous solutions on Uultrasonically polysulfone/ X% Fe2O3 mixed matrix membrane, An Experimental Design Methodology
Print Date : 2022-10-01
Investigation of Silicon Nanowires Roles in Solar Cells
Print Date : 2022-10-01
Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
Print Date : 2016-11-01

Share To

Article Url

Theoretical Study of Acenaphthylene and its Derivatives