Coordination between cobalt (II) ion and carbonyl group in acetone probed by using DAOSD approach

Liu, Jun; Gao, Yunlong; Zheng, Lirong; Gao, Danqing; He, Aiyong; Liu, Yuhai; Weng, Shifu; Zhao, Ying; Yang, Zhuo; Yang, Limin; Wen, Xiaodong; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

doi:10.1016/j.molstruc.2014.02.036

Cited by 19 publications

(12 citation statements)

References 30 publications

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“…According to our previous work [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67] , the following experiment is Figure 2b, we learn that the interactions between benzo-15-crown-5 and Li + make the characteristic peak of benzo-15-crown-5 undergo blue-shift (∆x U >0). In domain II, a pair of vertical auxiliary cross peaks can be observed.…”

Section: The Application Of the Asap Approach In Reflecting The Variamentioning

confidence: 89%

“…According to our previous work, [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67] the following experiment is performed: benzo-15-crown-5 is dissolved in methanol alone. A good linear relationship between the absorbance of the 1597 cm À1 band and the concentration of benzo-15-crown-5 can be obtained when the concentration range of benzo-15-crown-5 is between 0.00 mol L À1 and 0.30 mol L À1 (ESI †).…”

Section: The Application Of the Asap Approach In Reecting The Variat...mentioning

confidence: 99%

“…Following this original idea, we have introduced asynchronous orthogonal sample design (AOSD), [54][55][56] double orthogonal sample design (DOSD) 57 and double asynchronous orthogonal sample design (DAOSD) [58][59][60][61][62][63][64][65][66] schemes to further enhance the ability of 2D correlation spectroscopy to reveal spectral variations of the characteristic peaks of solutes caused by intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

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Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

Huang

et al. 2015

RSC Adv.

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A new approach called "asynchronous spectrum with auxiliary peaks (ASAP)" is proposed for generating 2D asynchronous spectrum to investigate intermolecular interaction between two solutes (P and Q) dissolved in the same solutions. In the ASAP approach, a virtual substance S with an isolated peak assumed to be at v S is introduced, while the characteristic peaks of P and Q are actually observed at v P and v Q . The concentrations series of P, Q and S are specifically designed so that spectral portion that has nothing to do with the intermolecular interaction between P and Q is completely removed from the 2D asynchronous spectrum.Auxiliary cross peaks around (v P , v S ) and (v Q , v S ) can be used to reveal spectral variation caused by intermolecular interaction, which cannot be observed on conventional cross peaks appearing around the spectral coordinates (v P , v P ), (v P , v Q ), (v Q , v P ), (v Q , v Q ). For example, variation of absorptivity of P caused by intermolecular interaction between P and Q can be probed from the auxiliary cross peaks around (v P , v S ) when Q does not even have any characteristic peak in the observed spectral range.

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Section: The Application Of the Asap Approach In Reflecting The Variamentioning

confidence: 89%

Section: The Application Of the Asap Approach In Reecting The Variat...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

Huang

et al. 2015

RSC Adv.

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“…2DCOS can be used to simplify spectra by spreading peaks that are overcrowded in 1D spectra along the second spectral dimension. Over the past three decades, a large number of research studies regarding 2DCOS have been reported, since 2DCOS can be applied to diverse sample systems under the influence of a number of perturbations and probed by many different spectroscopic tools. − The above results demonstrate that 2DCOS is a powerful spectral resolution enhanced technique that can be used to analyze highly congested bands. Many subtle spectral features that are not visible in 1D spectra can be visualized as cross peaks in 2D correlation spectra.…”

Section: Introductionmentioning

confidence: 87%

Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Zeng

et al. 2017

J. Phys. Chem. A

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The behavior of noise in asynchronous spectrum in generalized two-dimensional (2D) correlation spectroscopy is investigated. Mathematical analysis on the noise of 2D spectra and computer simulation on a model system show that the fluctuation of noise in a 2D asynchronous spectrum can be characterized by the standard deviation of noise in 1D spectra. Furthermore, a new approach to improve a signal-to-noise ratio of 2D asynchronous spectrum by a Butterworth filter is developed. A strategy to determine the optimal conditions is proposed. Computer simulation on a model system indicates that the noise of 2D asynchronous spectrum can be significantly suppressed using the Butterworth filtering. In addition, we have tested the approach to a real chemical system where interaction between berberine and β-cyclodextrin is investigated using 2D UV-vis asynchronous spectra. When artificial noise is added, cross peaks that reflect intermolecular interaction between berberine and β-cyclodextrin are completely masked by noise. After the method described in this article is utilized, noise is effectively suppressed, and cross peaks are faithfully recovered. The above result demonstrates that the approach described in this article is applicable in real chemical systems.

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“…Therefore, intermolecular interactions that bring about systematic deviation from the Beer-Lambert law can be selectively characterized by cross peaks in the corresponding 2D synchronous spectrum. Based on the above idea, we developed an asynchronous orthogonal sample design scheme (AOSD) approach, 43–46 a double orthogonal sample design scheme (DOSD) approach, 47 and a double asynchronous orthogonal sample design scheme (DAOSD) 48–54 approach. Further studies indicate that cross peaks generated using the above approaches can be used as reliable probes to characterize intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems

et al. 2015

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A new concentration series is proposed for the construction of a two-dimensional (2D) synchronous spectrum for orthogonal sample design analysis to probe intermolecular interaction between solutes dissolved in the same solutions. The obtained 2D synchronous spectrum possesses the following two properties: (1) cross peaks in the 2D synchronous spectra can be used to reflect intermolecular interaction reliably, since interference portions that have nothing to do with intermolecular interaction are completely removed, and (2) the two-dimensional synchronous spectrum produced can effectively avoid accidental collinearity. Hence, the correct number of nonzero eigenvalues can be obtained so that the number of chemical reactions can be estimated. In a real chemical system, noise present in one-dimensional spectra may also produce nonzero eigenvalues. To get the correct number of chemical reactions, we classified nonzero eigenvalues into significant nonzero eigenvalues and insignificant nonzero eigenvalues. Significant nonzero eigenvalues can be identified by inspecting the pattern of the corresponding eigenvector with help of the Durbin-Watson statistic. As a result, the correct number of chemical reactions can be obtained from significant nonzero eigenvalues. This approach provides a solid basis to obtain insight into subtle spectral variations caused by intermolecular interaction.

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Coordination between cobalt (II) ion and carbonyl group in acetone probed by using DAOSD approach

Cited by 19 publications

References 30 publications

Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems

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