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Ab initio calculations of the electronic structures of Dimethylnitrosamine (DMN) and its Metabolite Hydroxydimethylnitrosamine (HDMN): A possible intermediate in carcinogenesis by DMN
Author(s) -
Skancke Anne,
Thomson Colin
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560210208
Subject(s) - ab initio , chemistry , basis set , computational chemistry , derivative (finance) , metabolite , electronic structure , ab initio quantum chemistry methods , molecule , density functional theory , biochemistry , organic chemistry , financial economics , economics
The structure of N,N'‐dimethylnitrosamine (DMN) and its α‐hydroxy derivative have been computed using the ab initio force method with a 4‐21 basis set. The results are compared with experiment for DMN.