Read Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data)

Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data)

Ronald A. Hites

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Description:Polycyclic aromatic hydrocarbons (PAH) are widespread contaminants of the environment arising from both natural and anthropogenic combustion and pyrolysis of organic matter. PAH comprise the largest class of carcinogens known to man. Despite their importance, there is a dearth of information concerning the properties of PAH and many authentic standards are not available. This volume contains a compilation of calculated molecular properties for 272 polycyclic aromatic hydrocarbons (PAH) and monomethylated PAH, listed in sequence according to their increasing molecular weight. The Chemical Abstracts Registry number is also included for easy reference. The molecular properties were calculated using the semiempirical MNDO method with geometric optimization. These parameters include the heats of formation, the frontier orbital energies, the electronic and nuclear energies, the dipole moment, and the net atomic charges on each atom. The shape parameter and the length/breadth ratio from the optimized geometries is also computed.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data). To get started finding Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data), you are right to find our website which has a comprehensive collection of manuals listed.
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Pages: 272

Format: PDF, EPUB & Kindle Edition

Publisher: —

Release: 1987

ISBN: 0444427791

Description: Polycyclic aromatic hydrocarbons (PAH) are widespread contaminants of the environment arising from both natural and anthropogenic combustion and pyrolysis of organic matter. PAH comprise the largest class of carcinogens known to man. Despite their importance, there is a dearth of information concerning the properties of PAH and many authentic standards are not available. This volume contains a compilation of calculated molecular properties for 272 polycyclic aromatic hydrocarbons (PAH) and monomethylated PAH, listed in sequence according to their increasing molecular weight. The Chemical Abstracts Registry number is also included for easy reference. The molecular properties were calculated using the semiempirical MNDO method with geometric optimization. These parameters include the heats of formation, the frontier orbital energies, the electronic and nuclear energies, the dipole moment, and the net atomic charges on each atom. The shape parameter and the length/breadth ratio from the optimized geometries is also computed.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data). To get started finding Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data), you are right to find our website which has a comprehensive collection of manuals listed.
Our library is the biggest of these that have literally hundreds of thousands of different products represented.

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Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data)

Calculated molecular properties of polycyclic aromatic hydrocarbons (Physical sciences data)

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