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

Producción científica: Article › revisión exhaustiva

Idioma original	English
Páginas (desde-hasta)	37-64
Número de páginas	28
Publicación	Polycyclic Aromatic Compounds
Volumen	24
N.º	1
DOI	https://doi.org/10.1080/10406630490277443
Estado	Published - mar 2004
Publicado de forma externa	Sí

ASJC Scopus Subject Areas

Organic Chemistry
Polymers and Plastics
Materials Chemistry

Acceder al documento

10.1080/10406630490277443

Otros archivos y enlaces

Citar esto

@article{7e4d408a552941f5bc66239214f4c261,

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",

number = "1",

}

TY - JOUR

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

UR - https://www.scopus.com/pages/publications/1842839710

UR - https://www.scopus.com/pages/publications/1842839710#tab=citedBy

U2 - 10.1080/10406630490277443

DO - 10.1080/10406630490277443

M3 - Article

AN - SCOPUS:1842839710

SN - 1040-6638

VL - 24

SP - 37

EP - 64

JO - Polycyclic Aromatic Compounds

JF - Polycyclic Aromatic Compounds

IS - 1

ER -