๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons

โœ Scribed by Barbara V. Unterreiner; Yannick Carissan; Wim Klopper


Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
239 KB
Volume
7
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Theoretical studies on the carcinogenici
โœ K. Periya Vijayalakshmi; Cherumuttathu H. Suresh ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 450 KB ๐Ÿ‘ 1 views

## Abstract The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential (MESP) at B3LYP/6โ€31+G(d,p) level of theory. The MESP, being

Computational Studies on the Cyclization
โœ Elena Buรฑuel; Juan Marco-Martรญnez; Sergio Dรญaz-Tendero; Fernando Martรญn; Manuel ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 270 KB ๐Ÿ‘ 1 views

## Abstract __Computational studies on the cyclization reactions of some polycyclic aromatic hydrocarbons (PAHs) were performed at the DFT level. Compounds C~26~H~14~ and C~24~H~14~, which show the connectivity of C~60~ fullerene fragments, were chosen as suitable models to study the formation of c

Physical origins of the stability of aro
โœ ลปaneta Czyลผnikowska; Wojciech Bartkowiak ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 366 KB

## Abstract Noncovalent interactions between four aromatic amino acid core rings and polycyclic hydrocarbons (up to 58 carbon atoms) were investigated at the postโ€“Hartreeโ€“Fock level of theory and with the aid of the density functional theory. In particular, the intermolecular interaction energy was

FT-Raman, FT-IR and normal-mode analysis
โœ H.-P. Chiang; B. Mou; K. P. Li; P. Chiang; D. Wang; S. J. Lin; W. S. Tse ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 185 KB ๐Ÿ‘ 1 views

In the mechanistic study of the oxygenation of polycyclic aromatic hydrocarbons (PAHs) by mixedfunction oxidase, we employed hemoglobin (Hb) as a model compound for cytochrome P450. We found that the relative intensities of several Raman peaks of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP) in the