Cai Shuhui

Heteronuclear intermolecular single-quantum coherences in liquid nuclear magnetic resonance

This paper analyses the heteronuclear Cosy Revamped by Asymmetric Z-gradient Echo Detection pulse sequence. General theoretical expressions of the pulse sequence with arbitrary flip angles were derived by using dipolar field treatment and signals originating from heteronuclear intermolecular single-quantum coherences (iSQCs) in highly-polarized two spin-1/2 systems were mainly discussed in order to find the optimal flip angles. The results show that signals from heteronuclear iSQCs decay slower than those from intermolecular double-quantum coherences or intermolecular zero-quantum coherences. Magical angle experiments validate that the signals are from heteronuclear iSQCs and insensitive to the imperfection of radio-frequency flip angles. All experimental observations are in excellent agreement with theoretical predictions. The quantum-mechanical treatment leads to similar predictions to the dipolar field treatment.

Apparent diffusion behaviour of intermolecular double-quantum coherence modulated by a distant dipolar field in solution NMR

A modified correlated spectroscopy (COSY) revamped with asymmetric Z-gradient echo detection sequence was designed to investigate the influence of diffusion behaviour on intermolecular double-quantum coherence signal attenuation during the pre-acquisition period. Theoretical formulas were deduced and experimental measurements and simulations were performed. It is found that the diffusion behaviour of intermolecular double-quantum coherence in the pre-acquisition period may be different from that of conventional single-quantum coherence, depending on the relative orientation of diffusion weighting gradients to coherence selection gradients. When the orientation of the diffusion weighting gradients is parallel or anti-parallel to the orientation of the coherence selection gradients, the diffusion is modulated by the distant dipolar field. This study is helpful for understanding the signal properties in intermolecular double-quantum coherence magnetic resonance imaging.

Fast high-resolution nuclear magnetic resonance spectroscopy through indirect zero-quantum coherence detection in inhomogeneous fields

In many cases, high-resolution nuclear magnetic resonance (NMR) spectra are virtually impossible to obtain by conventional nuclear magnetic resonance methods because of inhomogeneity of magnetic field and inherent heterogeneity of sample. Although conventional intramolecular zero-quantum coherence (ZQC) can be used to obtain high-resolution spectrum in inhomogeneous field, the acquisition takes rather long time. In this paper, a spatially encoded intramolecular ZQC technique is proposed to fast acquire high-resolution NMR spectrum in inhomogeneous field. For the first time, the gradient-driven decoding technique is employed to selectively acquire intramolecular ZQC signals. Theoretical analyses and experimental observations demonstrate that high-resolution NMR spectral information can be retrieved within several scans even when the field inhomogeneity is severe enough to erase most spectral information. This work provides a new way to enhance the acquisition efficiency of high-resolution intramolecular ZQC spectroscopy in inhomogeneous fields.

Observation of intermolecular double-quantum coherence signal dips in nuclear magnetic resonance

National Natural Science Foundation of China [10875101, 11074209]; Research Fund for the Doctoral Program of Higher Education of China [20090121110030]

Valence offsets of three series of alloy heterojunctions

Electron structure of three series of alloy heterojunctions (GaAs)x(Ge2)1-x/Ge,(AlAs)x(Ge2)1-x/Ge and AlxG1-xAs/Ge are calculated by linear muffin-tin orbital method with atomic-sphere approximation using the average-bond-energy theory in conjunction with a cluster expansion method. The results indicate the variations of ΔEν(x) at heterojunctions (GeAs)x(Ge2)1-x/Ge and (AlAs)x(Ge2)1-x/Ge are nonlinear, which are very different from that of AlxGa1-xAs/Ge.

Solvent suppression in intermolecular multiple-quantum coherence nuclear magnetic resonance spectra with only z-axis gradients

The solvent peak in the intermolecular multiple-quantum coherence spectra can be suppressed by either applying pulse field gradients or spinning sample along the magic angle direction ( = 54.7). However, these two methods also suppress the signals of the solute. We design two pulse sequences with only z-axis gradients to suppress the solvent peak without reducing the intensity of solute signals. Compared to the former pulse sequence, the latter pulse sequence is insensitive to the imperfection of pulse flip angles. When the flip angles of the second pulse sequence are purposely deviated 1/10 from the optimal values, the solvent peak is still weak. Theoretical expressions, experimental observations and computer simulations demonstrate that the two methods can be used to effectively suppress solvent peak in intermolecular multiple-quantum coherence spectra.