Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids. Issue 6 (September 2018)

• Record Type: Journal Article
• Authors: Beć, Krzysztof B; Grabska, Justyna
• Is Part Of: NIR news. Volume 29:Issue 6(2018)
• Page Start: 13
• Page End: 19
• Publication Date: 2018-09
• Subjects: Theoretical near-infrared spectroscopy -- simulation of near-infrared spectra -- anharmonicity -- fatty acids -- biomolecules; Near infrared spectroscopy -- Periodicals; 543.5
• DOI: 10.1177/0960336018788631
• Languages: English
• ISSNs: 0960-3360

Abstract

Exact and in-depth interpretation of near-infrared spectra has often appeared problematic in any case stepping beyond the simplest molecules. The inherent complexity of near-infrared spectra due to the abundance of combination modes and the resulting extensive band overlay frequently limits our comprehension of the spectral bands to vague wavenumber regions in which certain modes likely appear. Coincidently, quantum mechanical simulation of spectra which could offer momentous support in solving such problems has rather been rare in the case of near-infrared region due to practical limitations. Recent years have seen a trending development of accurate and affordable methods of near-infrared spectra simulation. A trend in modelling increasingly complex molecules can be noticed reaching even fairly large biomolecules. In this technical article we overview the most recent accomplishments in the field on the example of long-chain fatty acids and their cyclic dimers, which extend beyond 100 atoms.