Structures and spectra of complexes of tetra-tetrazole macrocycle with organic contaminants

Autor:	Jingshan Du, Qiwen Teng, Shi Wu, Yifei Teng, Junbo Xu
Rok vydání:	2015
Předmět:	Crystallography chemistry.chemical_compound Chemistry Stereochemistry Hydrogen bond Chemical shift Molecule Aromaticity Tetrazole Density functional theory Physical and Theoretical Chemistry Absorption (chemistry) Basis set
Zdroj:	Russian Journal of Physical Chemistry A. 89:1041-1046
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024415060357
Popis:	The binding affinities of the tetra-tetrazole macrocycle to organic contaminants were studied using density function theory (DFT) at B3LYP/6-31G(d, p) level after the basis set superior error (BSSE). The host molecule shows the binding affinity to the guest molecules owing to the formation of the hydrogen bonds. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the complexes were calculated using INDO/CIS method. The first absorption bands in the electronic spectra of most of the complexes, compared with that of the host, are red-shifted. The chemical shifts of the carbon atoms with sp 3 hybridization in the host, calculated at B3LYP/6-31G(d) level, are basically shifted upwards. The complex formed by the host and acrolein exhibits the aromaticity although the host shows the anti-aromaticity.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7591870944a2c6f687cd22ce7d75f9c2 https://doi.org/10.1134/s0036024415060357 Zobrazit plný text záznamu Full text from SpringerLink