Double Asynchronous Orthogonal Sample Design Scheme for Probing Intermolecular Interactions

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• 作者：Jing Chen ; Quan Bi ; Shaoxuan Liu ; Xiaopei Li ; Yuhai Liu ; Yanjun Zhai ; Ying Zhao ; Limin Yang ; Yizhuang Xu ; Isao Noda ; Jinguang Wu
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：November 15, 2012
• 年：2012
• 卷：116
• 期：45
• 页码：10904-10916
• 全文大小：681K
• 年卷期：v.116,no.45(November 15, 2012)
• ISSN：1520-5215

文摘

This paper introduces a new approach called double asynchronous orthogonal sample design (DAOSD) to probe intermolecular interactions. A specifically designed concentration series is selected according to the mathematical analysis to generate useful 2D correlated spectra. As a result, the interfering portions are completely removed and a pair of complementary sub-2D asynchronous spectra can be obtained. A computer simulation is applied on a model system with two solutes to study the spectral behavior of cross peaks in 2D asynchronous spectra generated by using the DAOSD approach. Variations on different spectral parameters, such as peak position, bandwidth, and absorptivity, caused by intermolecular interactions can be estimated by the characteristic spectral patterns of cross peaks in the pair of complementary sub-2D asynchronous spectra. Intermolecular interactions between benzene and iodine in CCl₄ solutions were investigated using the DAOSD approach to prove the applicability of the DAOSD method in real chemical system.