Application of terahertz spectroscopy and molecular modeling in isomers investigation: Glucose and fructose

Zheng, Zhuan‐Ping; Wang, Fan; Liu, Yuqing; Hui, Yan

doi:10.1016/j.optcom.2011.12.016

Cited by 42 publications

(23 citation statements)

References 25 publications

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“…The three resonances calculated at 14.99 cm −1 , 22.05 cm −1 and 38.73 cm −1 with very small transition dipoles correspond to translations of the polymer chains with a π dephasing between the two chains in the unit cell. Experimental studies of the FIR spectrum of glucose were performed in the 1970s using a grating spectrometer [40,41], Fourier Transform spectroscopy [19] in the 1980s and, more recently, using terahertz time-domain spectroscopy [20,21,42]. Theoretical calculations of the solid-state lattice vibration [43] have also been performed, permitting to determine a force field for the α and β anomers of glucose.…”

Section: Polyvinylidene Fluoride (Form Ii)mentioning

confidence: 99%

A Study of the Terahertz Spectra of Crystalline Materials (Polyethylene, Poly(Vinylidene Fluoride) form II, and α-D-Glucose) Using NDDO Semiempirical Methods

Chamorro‐Posada

2018

J Appl Spectrosc

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Semi-empirical quantum chemistry methods offer a very interesting compromise between accuracy and computational load. In order to assess the performance of NDDO methods in the interpretation of terahertz spectra, the low frequency vibration modes of three crystalline materials, namely, polyethylene, poly(vinylidene fluoride) form II and α-D-glucose have been studied using the PM6 and PM7 Hamiltonians and the results have been compared with the experimental data and former calculations. The results show good qualitative or semi-quantitative agreement with the experimentally observed terahertz spectra. arXiv:1604.03919v1 [physics.chem-ph] 13 Apr 2016 to permit the identification of the transition from a 2D form to a 3D arrangement in a carbon nitride polymer [3]. The absorption in the THz has been demonstrated to display a direct correlation with the stacking order along the c axis in different types of carbon materials [4].The complexity of the underlying physical effects affecting the observed attenuation, with contributions from intra-and inter-molecular modes and a strong impact of disorder, hinders the interpretation of the data. Theoretical methods are essential for this task, and the versatility of computational quantum chemistry methods is particularly attractive for the discernment of THz spectra.The theoretical prediction of the terahertz spectra of crystalline materials has been based mostly on force-field or density functional theory (DFT) methods [1]. Ab-initio and density functional theory (DFT) methods are regarded as highly accurate in the prediction of molecular vibrations [5] when used with correction factors to compensate systematic deviations. Nevertheless, the relevance of long-range and intermolecular contributions can make the study of the THz vibrational spectra of materials very demanding in terms of the required solid-state calculations over large systems. This imposes a severe limitation in the use of computationally costly ab-initio or DFT methods. On the other hand, semi-empirical methods [6,7], specially with the recently developed parallel implementations for shared-memory multiprocessor and massively-parallel graphics processing units architectures [8], permit to study the vibrations in large molecular systems and crystals at reduced computation times.Semi-empirical NDDO (neglect of the diatomic differential overlap) computations are based on approximations and data obtained from given training sets which calls for their assessment when employed in a given task, and can be placed at an intermediate theory level between force-field and ab-initio or DFT methods. Poor performance of the AM1 [9] and the PM3 [10] methods reported in [6] disfavored their use in the analysis of vibrational spectra until the appearance of the PM6 parametrization [11], with improved accuracy in the prediction of geometries and the description of the material vibrations [7]. The recently developed PM7 [12] method yields higher accuracy in the guessed structures, particularly for large molecular crystals, even ...

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Section: Polyvinylidene Fluoride (Form Ii)mentioning

confidence: 99%

A Study of the Terahertz Spectra of Crystalline Materials (Polyethylene, Poly(Vinylidene Fluoride) form II, and α-D-Glucose) Using NDDO Semiempirical Methods

Chamorro‐Posada

2018

J Appl Spectrosc

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“…In the earlier study, Zheng et al. () observed three bands for monohydrated glucose whereas in the 2014 study, two more spectral features in the same frequency region were attained, which was the first time the two new spectral features of monohydrated glucose had been reported. The spectral differences between the two studies was explained based on the crystalline unit cell.…”

Section: Food Applications Of Thz Spectroscopy and Imagingmentioning

confidence: 89%

“…Performing some calculations on isolated‐molecules, Zheng et al. () explained that the differences between the THz spectrum of glucose and fructose was due to the combination of intermolecular (for example, hydrogen bonds) and intramolecular motions (for example, covalent bonds).…”

Section: Food Applications Of Thz Spectroscopy and Imagingmentioning

confidence: 99%

“…Based on the numerical results, the density function B3PW91 was applicable for the reproduction of bond length whereas the density function B3LYP was more suitable for the replication of bond angle. Performing some calculations on isolated-molecules, Zheng et al (2012) explained that the differences between the THz spectrum of glucose and fructose was due to the combination of intermolecular (for example, hydrogen bonds) and intramolecular motions (for example, covalent bonds).…”

Section: Detection Of Carbohydrates and Sweetenersmentioning

confidence: 99%

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A Comprehensive Review on Food Applications of Terahertz Spectroscopy and Imaging

Afsah‐Hejri

Hajeb

Ara

et al. 2019

Comp Rev Food Sci Food Safe

222

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Food product safety is a public health concern. Most of the food safety analytical and detection methods are expensive, labor intensive, and time consuming. A safe, rapid, reliable, and nondestructive detection method is needed to assure consumers that food products are safe to consume. Terahertz (THz) radiation, which has properties of both microwave and infrared, can penetrate and interact with many commonly used materials. Owing to the technological developments in sources and detectors, THz spectroscopic imaging has transitioned from a laboratory‐scale technique into a versatile imaging tool with many practical applications. In recent years, THz imaging has been shown to have great potential as an emerging nondestructive tool for food inspection. THz spectroscopy provides qualitative and quantitative information about food samples. The main applications of THz in food industries include detection of moisture, foreign bodies, inspection, and quality control. Other applications of THz technology in the food industry include detection of harmful compounds, antibiotics, and microorganisms. THz spectroscopy is a great tool for characterization of carbohydrates, amino acids, fatty acids, and vitamins. Despite its potential applications, THz technology has some limitations, such as limited penetration, scattering effect, limited sensitivity, and low limit of detection. THz technology is still expensive, and there is no available THz database library for food compounds. The scanning speed needs to be improved in the future generations of THz systems. Although many technological aspects need to be improved, THz technology has already been established in the food industry as a powerful tool with great detection and quantification ability. This paper reviews various applications of THz spectroscopy and imaging in the food industry.

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“…THz spectrum in the frequency range from 0.1 to 5 THz of chemical compounds provide rich and distinct spectra information, which are relevant to intramolecular modes and intermolecular modes arising from hydrogen bonding interaction, van der Waals force and other weak interactions [6][7]. To understand the molecular origins of observed spectral features, the efficient quantum chemical computational methods have made the assignment of observed THz spectra peaks increasingly reliable.…”

Section: Introductionmentioning

confidence: 99%

The terahertz spectroscopic investigation and vibration analysis of triadimefon

Wang

2016

SPIE Proceedings

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The terahertz spectra of triadimefon has been investigated using time-domain THz spectroscopy (THz-TDS) in the range of 0.4~2.0 THz. Calculations of the vibrational modes and intensities are carried out using solid-state density functional theory (DFT) with periodic boundary condition employing the B3LYP and PW91 density functions. Good agreement between the calculated and experimentally measured spectra has been achieved where isolated-molecule calculations fail to reproduce the observed spectral characters. These simulations reveal that the solid-state DFT calculations provide high quality structural and spectral reproductions. All the experimental THz absorption peaks are assigned utilizing the PW91 and BLYP method.

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Application of terahertz spectroscopy and molecular modeling in isomers investigation: Glucose and fructose

Cited by 42 publications

References 25 publications

A Study of the Terahertz Spectra of Crystalline Materials (Polyethylene, Poly(Vinylidene Fluoride) form II, and α-D-Glucose) Using NDDO Semiempirical Methods

A Study of the Terahertz Spectra of Crystalline Materials (Polyethylene, Poly(Vinylidene Fluoride) form II, and α-D-Glucose) Using NDDO Semiempirical Methods

A Comprehensive Review on Food Applications of Terahertz Spectroscopy and Imaging

The terahertz spectroscopic investigation and vibration analysis of triadimefon

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