Double asynchronous orthogonal sample design scheme for probing intermolecular interactions.
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 CCl(4) solutions were investigated using the DAOSD approach to prove the applicability of the DAOSD method in real chemical system.
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, P R China.
Jing
J
Chen
Quan
Q
Bi
Shaoxuan
S
Liu
Xiaopei
X
Li
Yuhai
Y
Liu
Yanjun
Y
Zhai
Ying
Y
Zhao
Limin
L
Yang
Yizhuang
Y
Xu
Isao
I
Noda
Jinguang
J
Wu
D001554:Benzene / Q000737:chemistry; D002251:Carbon Tetrachloride / Q000737:chemistry; D003198:Computer Simulation; D007455:Iodine / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared
D007455:Iodine; D002251:Carbon Tetrachloride; D001554:Benzene