Application of quantum chemistry for the interpretation of vibrational spectra

Autor:	Ferenc Billes, Ildikó Ziegler, Hans Mikosch
Rok vydání:	2015
Předmět:	chemistry.chemical_compound Basis (linear algebra) Computational chemistry Chemistry Group (periodic table) Complex system Molecule Infrared spectroscopy Density functional theory Physical and Theoretical Chemistry Condensed Matter Physics Quantum chemistry Porphyrin
Zdroj:	Structural Chemistry. 26:1703-1714
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-015-0683-8
Popis:	This article illustrates the development of the vibrational spectroscopic research in our group during the last 15 years. The possibilities for the application of quantum chemistry increased during this time. The main reason for this increase was the development of computationally affordable applied methods which changed from Hartree–Fock to density functional theory (DFT). The number and level of the applicable DFT methods and the basis sets expanded during this period giving rise to study chemically complex systems. After a short general introduction, the molecular structures of several nitrogen heterocycles are studied, and their physical and spectroscopic properties are discussed and compared. The next part deals with similar properties of macrocycles, namely those of the porphyrin, calix[4]aren and β-cyclodextrin molecules which are able to form complexes. Their complex-forming abilities are compared. Finally, the properties of a β-cyclodextrin inclusion complex were discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e7ebe4d5f271a100e48f49a9dfd847ea https://doi.org/10.1007/s11224-015-0683-8 Zobrazit plný text záznamu Full text from SpringerLink