Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

Kefa K. Onchoke; Christopher M. Hadad; Prabir K. Dutta

doi:10.1080/10406630490277443

Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

Kefa K. Onchoke, Christopher M. Hadad, Prabir K. Dutta

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	37-64
Number of pages	28
Journal	Polycyclic Aromatic Compounds
Volume	24
Issue number	1
DOIs	https://doi.org/10.1080/10406630490277443
State	Published - Mar 2004
Externally published	Yes

ASJC Scopus Subject Areas

Organic Chemistry
Polymers and Plastics
Materials Chemistry

Keywords

Biological activity
Density functional theory
Mutagenicity
Nitrated polycyclic aromatic hydrocarbons
Nitro group orientation

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10.1080/10406630490277443

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title = "Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons",

keywords = "Biological activity, Density functional theory, Mutagenicity, Nitrated polycyclic aromatic hydrocarbons, Nitro group orientation",

author = "Onchoke, {Kefa K.} and Hadad, {Christopher M.} and Dutta, {Prabir K.}",

note = "Funding Information: Received 4 August 2003; accepted 20 October 2003. The authors acknowledge financial support from the Ohio State Environmental Molecular Science Institute, funded by the National Science Foundation (CHE-0090147, EMSI Program). They also thank the Ohio Supercomputer Center for generous allocations of computer time. Address correspondence to Prabir K. Dutta, Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210, USA. E-mail: [email protected]",

year = "2004",

month = mar,

doi = "10.1080/10406630490277443",

language = "English",

volume = "24",

pages = "37--64",

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T1 - Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

AU - Onchoke, Kefa K.

AU - Hadad, Christopher M.

AU - Dutta, Prabir K.

N1 - Funding Information: Received 4 August 2003; accepted 20 October 2003. The authors acknowledge financial support from the Ohio State Environmental Molecular Science Institute, funded by the National Science Foundation (CHE-0090147, EMSI Program). They also thank the Ohio Supercomputer Center for generous allocations of computer time. Address correspondence to Prabir K. Dutta, Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210, USA. E-mail: [email protected]

PY - 2004/3

Y1 - 2004/3

KW - Biological activity

KW - Density functional theory

KW - Mutagenicity

KW - Nitrated polycyclic aromatic hydrocarbons

KW - Nitro group orientation

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DO - 10.1080/10406630490277443

M3 - Article

AN - SCOPUS:1842839710

SN - 1040-6638

VL - 24

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EP - 64

JO - Polycyclic Aromatic Compounds

JF - Polycyclic Aromatic Compounds

IS - 1

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Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

ASJC Scopus Subject Areas

Keywords

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