The nature of "anomalous" chemical shifts in certain heterocycles based on nonempirical calculations and localization

dc.contributor.author	Aminova R.
dc.contributor.author	Samitov Y.
dc.date.accessioned	2018-09-14T21:00:57Z
dc.date.available	2018-09-14T21:00:57Z
dc.date.issued	1987
dc.identifier.issn	0040-5760
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/132950
dc.description.abstract	The method of gradient invariant atomic orbitals with expansion by Gaussian functions has been used to compute the diagrams for magnetic isoshielding lines in the vicinity of unshared electron pairs of an oxygen atom and the C-O bond. From localized molecule orbitals the chemical shift in 1,3-dioxane has been analyzed. A nonempirical calculation has been made of the electronic structure of a number of six-membered heterocycles and a qualitative correlation has been established between the relative charges and the chemical shifts. © 1987 Plenum Publishing Corporation.
dc.relation.ispartofseries	Theoretical and Experimental Chemistry
dc.title	The nature of "anomalous" chemical shifts in certain heterocycles based on nonempirical calculations and localization
dc.type	Article
dc.relation.ispartofseries-issue	2
dc.relation.ispartofseries-volume	23
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	150
dc.source.id	SCOPUS00405760-1987-23-2-SID34250104769

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Публикации сотрудников КФУ Scopus [24551]
Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.