Scaled semiempirical method for the calculation of vibrational spectra Molecular vibrational frequencies of monosaccharides and disaccharides by PM3 method

Mokrane, Ahmed; Friant-Michel, Pascale; Cartier, Alain; Rivail, Jean‐Louis

doi:10.1016/s0166-1280(96)04881-6

Cited by 15 publications

(8 citation statements)

References 21 publications

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“…The peak at 1720 cm −1 corresponds to CO (the carbonyl bond), and those at 2850 and 2946 cm −1 are for the symmetric and asymmetric CH 2 bonds, respectively 25. Figure2cillustrates the Raman spectra of starch and PCL; the spectra well-match literature examples.26−29 The detailed band assignments are listed in TablesS1 and S2 26,29,30. Figure 2d,e shows FE-SEM images of the PCL and pristine starch films.…”

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confidence: 66%

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Enhancing Hydrophobicity of Starch for Biodegradable Material-Based Triboelectric Nanogenerators

Khandelwal

Raj

Alluri

et al. 2021

ACS Sustainable Chem. Eng.

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Plastic pollution would be reduced by the use of sustainable, eco-friendly, and biodegradable devices. Starch is a readily available natural, edible, and biodegradable polymer. The strong hydrophilicity of starch hinders its use in the development of biodegradable triboelectric nanogenerators (TENGs), which must exhibit long-term stability. We enhanced the hydrophobicity of starch by introducing an edible Laver filler. A 1 wt % starch/ Laver (SL) composite had a contact angle of 107°, which is far higher than that of pristine starch. We fabricated a fully packed SL-TENG using polycaprolactone (PCL) as the negative layer and edible gold leaf as the electrode. The PCL layer also served as the packaging layer, as it is stable in phosphate-buffered saline for 30 days. The 1 wt % SL-TENG exhibited 4-and 9-fold increased voltage and current outputs, respectively, compared to pristine starch. Finally, SL-TENG is utilized for biomechanical energy harvesting and for powering numerous electronics such as a calculator, stopwatch, wristwatch, and thermometer.

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confidence: 66%

“…26−29 The detailed band assignments are listed in Tables S1 and S2. 26,29,30 in PBS for various lengths of time and then dried and weighed.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Enhancing Hydrophobicity of Starch for Biodegradable Material-Based Triboelectric Nanogenerators

Khandelwal

Raj

Alluri

et al. 2021

ACS Sustainable Chem. Eng.

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“…However, glycerol is present in small quantities; its peaks are not as intense as for glucose and ethanol. Also in Figure 4 the existence of other important peaks can be seen, such as the peaks at 1740 cm −1 due to CO (COOH) stretching,35 1,460 cm −1 due to HCH and COH bending,33, 36 1,372 cm −1 due to CC cyclic ,36 1,263 cm −1 due to CCH, OCH, and COH bending,15 and 577 cm −1 due to CCO bending and CO twisting 15…”

Section: Resultsmentioning

confidence: 95%

Raman spectroscopy and chemometrics for on‐line control of glucose fermentation by Saccharomyces cerevisiae

Ávila

Poppi

Lunardi

et al. 2012

Biotechnology Progress

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This work presents the use of Raman spectroscopy and chemometrics for on-line control of the fermentation process of glucose by Saccharomyces cerevisiae. In a first approach, an on-line determination of glucose, ethanol, glycerol, and cells was accomplished using multivariate calibration based on partial least squares (PLS). The PLS models presented values of root mean square error of prediction (RMSEP) of 0.53, 0.25, and 0.02% for glucose, ethanol and glycerol, respectively, and RMSEP of 1.02 g L(-1) for cells. In a second approach, multivariate control charts based on multiway principal component analysis (MPCA) were developed for detection of fermentation fault-batch. Two multivariate control charts were developed, based on the squared prediction error (Q) and Hotelling's T(2) . The use of the Q control chart in on-line monitoring was efficient for detection of the faults caused by temperature, type of substrate and contamination, but the T(2) control chart was not able to monitor these faults. On-line monitoring by Raman spectroscopy in conjunction with chemometric procedures allows control of the fermentative process with advantages in relation to reference methods, which require pretreatment, manipulation of samples and are time consuming. Also, the use of multivariate control charts made possible the detection of faults in a simple way, based only on the spectra of the system.

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“…But all known quantum chemical method give us the force field with some systematical shifts of the frequencies to compare with experimental. Therefore inorder to decrease this shifting we have used the force constant scaling methodology or SQFF (scaled quantum mechanical force field) [30][31][32][33]. This method is based on the simple formulas for diagonal and out-off-diagonal force constants scaling:…”

Section: Inverted Vibration Problem and Methods For Force Constant Scmentioning

confidence: 99%

“…The scaling facto for ab initio force fields are in between 0.95-0.7 depending on the basis set and type of internal vibrational coordinate. For semiempirical quantum chemical methods the scaling factor is varied within the more wide limits, which can be more then 1 -between 1.45 and 0.35 for some organic compounds [31]. Below we would like to present an alternative realization of this scaling methodology and its relation with the inverted vibration problem solution.…”

Section: Inverted Vibration Problem and Methods For Force Constant Scmentioning

confidence: 99%

Computation Vibration Spectroscopy as a Tool for Investigation of Complicated Systems

Khavryutchenko

2017

Eurasian Chem. Tech. J.

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Short overview for the computation vibration spectroscopy methodology has been done. The main features of the used methods to compute parameters for complete vibration spectra, including inelastic neutron spectroscopy, infrared and Raman, has been described, too. Matrix method to solve inverted vibration problem, its limitation and modifications are discussed. All these algorithms are implemented into software called ''COSPECO''.

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Scaled semiempirical method for the calculation of vibrational spectra Molecular vibrational frequencies of monosaccharides and disaccharides by PM3 method

Cited by 15 publications

References 21 publications

Enhancing Hydrophobicity of Starch for Biodegradable Material-Based Triboelectric Nanogenerators

Enhancing Hydrophobicity of Starch for Biodegradable Material-Based Triboelectric Nanogenerators

Raman spectroscopy and chemometrics for on‐line control of glucose fermentation by Saccharomyces cerevisiae

Computation Vibration Spectroscopy as a Tool for Investigation of Complicated Systems

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