✦ LIBER ✦

Ab initio studies of a proposed mechanism for N-Nitrosamine formation

✍ Scribed by L. Herzig; A. M. Sapse; G. Snyder

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 354 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040111

No coin nor oath required. For personal study only.

✦ Synopsis

The geometry of a proposed intermediate (a-dialkylamino nitrite ester) of N-nitrosamine synthesis from nitrites is studied by ab initio SCF methods. The energy of a zwitterion is calculated and found to be high.

📜 SIMILAR VOLUMES

Ab initio studies for the photodissociat

Ab initio studies for the photodissociation mechanism of hydroxyacetone

✍ Yong Wu; Daiqian Xie; Ying Xue 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 171 KB

The reaction pathways for CH(3)COCH(2)OH (hydroxyacetone) photodissociation on the low-lying electronic states have been studied with use of the CASSCF energy gradient techniques. The S(0)/S(1) and S(1)/T(1) intersection points were determined by the state-average CASSCF method. Two main reaction pa

Ab initio calculations relevant to the m

Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. VIII. Effects of hydration on various reactions involved in the formation and metabolism of N-nitrosamines

✍ Rosanna Bonaccorsi; Jocopo Tomasi; Christopher A. Reynolds; C. Thomson 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 427 KB 👁 1 views

A number of important reactions involved in the formation and metabolism of N-nitrosamines have been studied using a modified reaction field method which treats the solute quantum mechanically and the solvent as a polarized dielectric.

Formation of a2+ ions of protonated pept

Formation of a2+ ions of protonated peptides. An ab initio study

✍ Béla Paizs; Zoltán Szlávik; György Lendvay; Károly Vékey; Sándor Suhai 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB 👁 1 views

The mechanism of the formation of a2+ ions from b2+ ions occurring during fragmentation of protonated peptides is investigated using quantum chemical methods. The geometries of the stationary structures involved in two possible mechanisms, namely, a two-step mechanism via an open-chain acylium ion a

A correlated ab initio study of Karplus

✍ S. Ajith Perera; Rodney J. Bartlett 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB

Ab Initio Studies on the Mechanism of th

Ab Initio Studies on the Mechanism of the Size-Dependent Hydrogen-Loss Reaction in Mg+(H2O)n

✍ Chi-Kit Siu; Zhi-Feng Liu 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB 👁 2 views

Ab initio Studies on the Mechanism of th

Ab initio Studies on the Mechanism of the Size-Dependent Hydrogen-Loss Reaction in Mg+(H2O)n.

✍ Chi-Kit Siu; Zhi-Feng Liu 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 32 KB 👁 2 views

## Abstract For Abstract see ChemInform Abstract in Full Text.