Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines

C. Reynolds; C. Thomson

doi:10.1002/qua.560260718

Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines

C. Reynolds, C. Thomson

Research output: Contribution to journal › Article

16 Citations (Scopus)

Abstract

Ab initio calculations have been carried out on the reaction of NO⁺ with amines, using a 4‐21G basis set. The influence of solvation was investigated using one to three molecules of H₂O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH₃⁺ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.

Original language	English
Pages (from-to)	167-181
Journal	International Journal of Quantum Chemistry
Volume	26
Issue number	S11
DOIs	https://doi.org/10.1002/qua.560260718
Publication status	Published - Mar 1984
Externally published	Yes

Access to Document

10.1002/qua.560260718

http://www.scopus.com/inward/record.url?eid=2-s2.0-84987094670&partnerID=MN8TOARS

Fingerprint Dive into the research topics of 'Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines'. Together they form a unique fingerprint.

Cite this

Reynolds, C., & Thomson, C. (1984). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines. International Journal of Quantum Chemistry, 26(S11), 167-181. https://doi.org/10.1002/qua.560260718

@article{2169bc7d3fe6493f8bc11bb09cee6375,

title = "Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines",

abstract = "Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4‐21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.",

author = "C. Reynolds and C. Thomson",

year = "1984",

month = "3",

doi = "10.1002/qua.560260718",

language = "English",

volume = "26",

pages = "167--181",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "Wiley",

number = "S11",

}

TY - JOUR

T1 - Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines

AU - Reynolds, C.

AU - Thomson, C.

PY - 1984/3

Y1 - 1984/3

N2 - Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4‐21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.

AB - Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4‐21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84987094670&partnerID=MN8TOARS

U2 - 10.1002/qua.560260718

DO - 10.1002/qua.560260718

M3 - Article

VL - 26

SP - 167

EP - 181

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - S11

ER -