Vibrational and Electronic Spectroscopy of Acenaphthylene and Its Cation
نویسندگان
چکیده
منابع مشابه
The Prediction of Thermo Physical, Vibrational Spectroscopy, Chemical Reactivity, Biological Properties of Morpholinium Borate, Phosphate, Chloride and Bromide Ionic Liquid: A DFT Study
In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...
متن کاملTheoretical Study of Acenaphthylene and its Derivatives
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 Acenapht...
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Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...
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