Molecular Structure Parameters and Predictions of Enthalpies of Formation for Catacondensed and Pericondensed Polycyclic Aromatic Hydrocarbons

William C. Herndon; P. Ulrich Biedermann; Israel Agranat

doi:10.1021/jo981280s

Molecular Structure Parameters and Predictions of Enthalpies of Formation for Catacondensed and Pericondensed Polycyclic Aromatic Hydrocarbons

The Journal of Organic Chemistry ◽

10.1021/jo981280s ◽

1998 ◽

Vol 63 (21) ◽

pp. 7445-7448 ◽

Cited By ~ 12

Author(s):

William C. Herndon ◽

P. Ulrich Biedermann ◽

Israel Agranat

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Enthalpies Of Formation ◽

Structure Parameters ◽

Polycyclic Aromatic

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ChemInform Abstract: Molecular Structure Parameters and Predictions of Enthalpies of Formation for Catacondensed and Pericondensed Polycyclic Aromatic Hydrocarbons.

ChemInform ◽

10.1002/chin.199913034 ◽

2010 ◽

Vol 30 (13) ◽

pp. no-no

Author(s):

William C. Herndon ◽

P. Ullrich Biedermann ◽

Israel Agranat

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Enthalpies Of Formation ◽

Structure Parameters ◽

Polycyclic Aromatic

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COMBINED THEORETICAL METHOD FOR CALCULATING THE GAS-PHASE ENTHALPIES OF FORMATION OF POLYCYCLIC AROMATIC HYDROCARBONS

Izvestia Ufimskogo Nauchnogo Tsentra RAN ◽

10.31040/2222-8349-2019-0-2-26-37 ◽

2019 ◽

Vol 0 (2) ◽

pp. 26-37

Author(s):

E.Yu. Pankratyev ◽

◽

R.V. Khatymov ◽

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Gas Phase ◽

Aromatic Hydrocarbons ◽

Theoretical Method ◽

Enthalpies Of Formation ◽

Polycyclic Aromatic

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A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C10 through C20 unsaturated hydrocarbons

Nature Precedings ◽

10.1038/npre.2011.6450 ◽

2011 ◽

Cited By ~ 1

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Gas Phase ◽

Aromatic Hydrocarbons ◽

Theoretical Study ◽

Enthalpies Of Formation ◽

Unsaturated Hydrocarbons ◽

Polycyclic Aromatic

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Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study

Fuel ◽

10.1016/j.fuel.2021.122460 ◽

2021 ◽

pp. 122460

Author(s):

Pu Zhang ◽

Hui Wu ◽

Xueli Song ◽

Yang Liu ◽

Xiaobei Cheng

Keyword(s):

Molecular Structure ◽

Molecular Dynamics ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Polycyclic Aromatic ◽

Butane Isomers

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Mutagenicity studies of different polycyclic aromatic hydrocarbons: the significance of enzymatic factors and molecular structure

Carcinogenesis ◽

10.1093/carcin/8.6.773 ◽

1987 ◽

Vol 8 (6) ◽

pp. 773-778 ◽

Cited By ~ 48

Author(s):

Raija Pahlman ◽

O. Pelkonen

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Polycyclic Aromatic

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First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b07908 ◽

2015 ◽

Vol 119 (46) ◽

pp. 11329-11365 ◽

Cited By ~ 15

Author(s):

Thomas C. Allison ◽

Donald R. Burgess

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

First Principles ◽

Enthalpies Of Formation ◽

Polycyclic Aromatic

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Quantitative structure–activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

Environmental Pollution ◽

10.1016/j.envpol.2010.04.011 ◽

2010 ◽

Vol 158 (8) ◽

pp. 2773-2777 ◽

Cited By ~ 17

Author(s):

Bin Ma ◽

Huaihai Chen ◽

Minmin Xu ◽

Tahir Hayat ◽

Yan He ◽

...

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Effect Size ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Polycyclic Aromatic ◽

Qsar Models

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AN ALTERNATIVE MODEL OF THE RELATIONSHIP BETWEEN THE CARCINOGENIC ACTIVITY OF POLYCYCLIC AROMATIC HYDROCARBONS AND THEIR MOLECULAR STRUCTURE

Journal of Biological and Scientific Opinion ◽

10.7897/2321-6328.06383 ◽

2018 ◽

Vol 6 (3) ◽

pp. 58-65

Author(s):

Vladimir Mukhomorov

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Alternative Model ◽

Carcinogenic Activity ◽

Polycyclic Aromatic ◽

The Relationship

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A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons

Nature Precedings ◽

10.1038/npre.2011.6450.1 ◽

2011 ◽

Cited By ~ 2

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Gas Phase ◽

Aromatic Hydrocarbons ◽

Theoretical Study ◽

Enthalpies Of Formation ◽

Unsaturated Hydrocarbons ◽

Polycyclic Aromatic

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Polycyclic Aromatic Hydrocarbons and Polycyclic Aromatic Sulfur Heterocycles: Examination of Molecular Structure-Fluorescence Probe Character Correlations

Applied Spectroscopy ◽

10.1366/0003702904086876 ◽

1990 ◽

Vol 44 (6) ◽

pp. 951-957 ◽

Cited By ~ 23

Author(s):

William E. Acree ◽

Sheryl A. Tucker ◽

Lisa E. Cretella ◽

Anita I. Zvaigzne ◽

Kenneth W. Street ◽

...

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Fluorescence Probe ◽

Polycyclic Aromatic Sulfur Heterocycles ◽

Polycyclic Aromatic ◽

Sulfur Heterocycles ◽

Character Correlations

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