NDLI: Quantum chemical studies of pyrimidin-4-ones : Part 5. Electronic structure and reactivity of substituted thieno[2,3-d]pyrimidin-4-ones and their analogs annulated at face b of the thienopyrimidine moiety

Content Provider	SpringerLink
Author	Mamarakhmov, M. Kh. Belen´kii, L. I. Chuvylkin, N. D. Ashirmatov, M. A. Elmuradov, B. Zh. Ortikov, I. S. Shakhidoyatov, Kh. M.
Copyright Year	2015
Abstract	Quantum chemical calculations of energies, electronic structures, and molecular geometries of 3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (1), tricyclic 2,3-tri-, 2,3-tetra-, and 2,3-pentamethylene-substituted 5,6-dimethylthieno[2,3-d]pyrimidin-4-ones (2—4), carboxylic acids 5—8 resulting from oxidation of compounds 1—4 at the methyl group in position 5 of thienopyrimidine, methyl esters of these acids (9—12), and products of ipso-nitration of esters (13—16) were performed in terms of the HF and DFT (B3LYP) approximations with the 3-21G basis set. Also, calculations for mixed anhydrides of nitric acid and carboxylic acids 17—20 were carried out. The possible causes of differences in the behaviors of 3-unsubstituted and 3-substituted thieno[2,3-d]pyrimidin-4-ones were discussed.
Starting Page	534
Ending Page	539
Page Count	6
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	64
Issue Number	3
e-ISSN	15739171
Language	English
Publisher	Springer US
Publisher Date	2015-11-19
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	thieno[2,3-d]pyrimidin-4-ones nitric acid oxidation ipso-substitution quantum chemical calculations Hartree–Fock method (HF) DFT/B3LYP-3-21G method Chemistry/Food Science Organic Chemistry Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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