Characterization of Hydrogen Bonds by IR Spectroscopy

IR-spektroskopija jedna je od najprikladnijih tehnika za određivanje konstanti stabilnosti kompleksa vezanih vodikovom vezom, Kc. Međutim, koliko je osjetljiva na detekciju novonastalih specija, toliko je podložna i pogreškama koje se javljaju u pojedinim koracima istraživanja. Svrha ovog rada, edukativne prirode, opis je metodologije koja se primjenjuje u karakterizaciji vodikovih veza kao i naglašavanje svih izvora nesigurnosti koje utječu na eksperimentalno određenu Kc. Uz to, spomenuti su i prodiskutirani pojedini programi vezani za multivarijantnu analizu dobivenih spektara.In the identification and quantification of hydrogen bond, as one of the most abundant non-covalent interactions in phenomena like self-assembly and molecular recognition, IR spectrosopy has been employed as the most sensitive method. The performance of the high dilution method enables determination of the stability constant of hydrogen-bonded complex as one of the most important thermodynamic quantities used in their characterization. However, the alleged experimental simplicity of the mentioned method is loaded with errors originating not only from researcher intervention but also independent from it. The second source of error is particularly emphasized and elaborated in this paper, which is designed as the recipe for the successful characterization of hydrogen bonds. Besides the enumeration of all steps in the determination of hydrogen-bonded stability constants, the reader can be acquainted with the most important experimental conditions that should be fulfilled in order to minimize the naturally occurring errors in this type of investigation. In the spectral analysis, the application of both uni- and multivariate approach has been discussed. Some computer packages, considering the latter, are mentioned, described, and recommended