13C NMR chemical shift and electronic structure of a three-dimensional polyacetylene crystal by ab initio tight binding MO theory

Autor:	Isao Ando, Hiromichi Kurosu, Masahito Uchida, Shigeki Kuroki, Kazuma Fujii
Rok vydání:	2002
Předmět:	Chemical shift Organic Chemistry Ab initio Molecular orbital theory Electronic structure Carbon-13 NMR Analytical Chemistry Inorganic Chemistry Polyacetylene chemistry.chemical_compound Crystallography Tight binding chemistry Computational chemistry Orthorhombic crystal system Spectroscopy
Zdroj:	Journal of Molecular Structure. :3-8
ISSN:	0022-2860
Popis:	The NMR chemical shift of a three-dimensional polyacetylene crystal in the orthorhombic form was calculated by a combination of ab initio tight-binding MO theory and the sum-over-states method of the chemical shift theory within the STO-3G minimal basis set, in order to elucidate the inter-molecular interaction effect of the 13 C NMR chemical shift and electronic structure, as associated with the crystallographic form. The effects of inter- and intra-chain on the 13 C NMR chemical shift and the electronic structure were reasonably evaluated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a4d635589355788fa5f3677a91ca6fa1 https://doi.org/10.1016/s0022-2860(01)00698-6 Zobrazit plný text záznamu Full Text from ScienceDirect