Institute of Analytical Chemistry and Radiochemistry, Leopold-Franzens University, CCB-Center for Chemistry and Biomedicine, Innrain 80/82, 6020 Innsbruck, Austria.
Institute of Analytical Chemistry and Radiochemistry, Leopold-Franzens University, CCB-Center for Chemistry and Biomedicine, Innrain 80/82, 6020 Innsbruck, Austria.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jun 5;254:119625. doi: 10.1016/j.saa.2021.119625. Epub 2021 Feb 26.
The present review aims to draw a perspective on the vibrational spectroscopy combined with the tools of computational chemistry. This includes an overview of the accomplishments made so far, the assessment of the present development trends and the prospects for continuing these advances. State-of-the-art methods, current challenges and the expected future advances are evaluated from the point-of-view of the practical application in vibrational spectroscopy. A special attention is given to near-infrared (NIR) spectroscopy, which occupies a distinct position among the techniques of vibrational spectroscopy. As the result of intrinsically complex spectra, reliance on the anharmonicity as well as keen interest given to complex materials, NIR spectroscopy may particularly benefit from computational chemistry. The present key limitations hindering development of NIR spectroscopy are identified; these constitute primarily the limit in the treatable system size and the inability to effectively include chemical matrix effects. Given the expanding role of NIR spectroscopy in science and industry, lifting these limitations would directly enhance the general potential of this technique.
本文旨在探讨振动光谱学与计算化学工具的结合。其中包括对迄今为止所取得的成就进行概述，评估当前的发展趋势，并展望如何进一步推进这些进展。从振动光谱学实际应用的角度评估了最先进的方法、当前的挑战以及预期的未来进展。特别关注近红外（NIR）光谱学，它在振动光谱学技术中占据独特的地位。由于其光谱本质上较为复杂，依赖非谐性以及对复杂材料的浓厚兴趣，NIR 光谱学可能特别受益于计算化学。本文确定了目前阻碍 NIR 光谱学发展的关键限制因素；这些限制主要包括可处理系统规模的限制以及无法有效地包含化学基质效应。鉴于 NIR 光谱学在科学和工业中的作用不断扩大，消除这些限制将直接提高该技术的整体潜力。
