Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation-Reference-Cited by-同舟云学术

Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation

Published:2021 Issue:43 Volume:11 Page:26750-26762
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Deligkaris Christos¹²³⁴^ORCID,Millam Evan⁵²³⁴^ORCID,Wade Edmir O.⁵²³⁴,Grayer Maverick L.¹²³⁴,Wahl David M.¹²³⁴

Affiliation:

1. Department of Geology and Physics

2. University of Southern Indiana

3. Evansville

4. USA

5. Department of Chemistry

Abstract

NNKDI TCTT molecular orbital energies (a), molecular orbitals 46 (HOMO), 47 (LUMO) and 48 (LUMO+1) as calculated at the B3LYP/6-311G** level of theory.

Funder

Indiana Academy of Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA04343A

Reference84 articles.

1. IARC Working Group on the Evaluation of Carcinogenic Risk to Humans , IARC Monographs on the Evaluation of carcinogenic Risks to Humans, Personal Habits and Indoor Combustions , International Agency for Research on Cancer , France , 2012 , vol. 100E , https://monographs.iarc.fr/iarc-monographs-on-the-evaluation-of-carcinogenic-risks-to-humans-17/

2. Tobacco carcinogens, their biomarkers and tobacco-induced cancer

3. Tobacco smoke carcinogens, DNA damage and p53 mutations in smoking-associated cancers

4. Biochemistry, Biology, and Carcinogenicity of Tobacco-Specific N-Nitrosamines

5. Identification of O2-Substituted Pyrimidine Adducts Formed in Reactions of 4-(Acetoxymethylnitrosamino)- 1-(3-pyridyl)-1-butanone and 4-(Acetoxymethylnitros- amino)-1-(3-pyridyl)-1-butanol with DNA

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. 5-(Pyridin-3-yl)-3,4-dihydro-2 H -furan-1-ium (NNKFI): a computational study of its physico-chemical properties;Royal Society Open Science;2024-09