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Mustafa Siti Fatimah Zaharah Arsad Siti Rosilah Mohamad Habsah Abdallah Hassan H. Maarof Hasmerya 《Structural chemistry》2021,32(3):1151-1161
Structural Chemistry - Binding affinity and intermolecular interactions are essential characteristics that could be used to comprehend molecular recognition between molecules in supramolecular... 相似文献
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Amir Reza Sadrolhosseini Mohd Maarof Moksin W. Mahmood Mat Yunus Zainal Abidin Talib Mahnaz M. Abdi 《Optical Review》2011,18(4):331-337
Copper corrosion is one of the important parameters used for evaluating the quality of biodiesel. In this work, a polypyrrole-chitosan
sensing layer was utilized for the detection of Cu2+ in biodiesel using the surface plasmon resonance technique. With the sensitivity of this sensor being about 0.1 ppm, different
corrosion levels could be recognized in samples that were classified as class 1a according to the standard copper strip test. 相似文献
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JA Platts H Maarof KD Harris GK Lim DJ Willock 《Physical chemistry chemical physics : PCCP》2012,14(34):11944-11952
Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induce non-planarity in formamide, with OCNH dihedral angles deviating by up to ca. 20° from planarity. Ab initio energy calculations demonstrate that the energy required to deform an amide molecule from the preferred geometry of the isolated molecule is more than compensated by the stabilisation due to hydrogen bonding. Similarly, the NH(2) group in urea can be made effectively planar by the presence of appropriately positioned hydrogen-bond acceptors, whereas hydrogen-bond donors increase the non-planarity of the NH(2) group. Small clusters (a dimer, two trimers and a pentamer) extracted from the crystal structure of urea indicate that the crystal field acts to force planarity of the urea molecule; however, the interaction with nearest neighbours alone is insufficient to induce the molecule to become completely planar, and longer-range effects are required. Finally, the potential for intermolecular hydrogen bonding to induce non-planarity in a model of a peptide is explored. Inter alia, the insights obtained in the present work on the extent to which the geometry of amide groups may be deformed under the influence of intermolecular hydrogen bonding provide structural guidelines that can assist the interpretation of the geometries of such groups in structure determination from powder X-ray diffraction data. 相似文献
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Abdo Mohammed Al‐Fakih Zakariya Yahya Algamal Muhammad Hisyam Lee Hassan H. Abdallah Hasmerya Maarof Madzlan Aziz 《Journal of Chemometrics》2016,30(7):361-368
A new quantitative structure–activity relationship (QSAR) of the inhibition of mild steel corrosion in 1 M hydrochloric acid using furan derivatives was developed by proposing two‐stage sparse multiple linear regression. The sparse multiple linear regression using ridge penalty and sparse multiple linear regression using elastic net (SMLRE) were used to develop the QSAR model. The results show that the SMLRE‐based model possesses high predictive power compared with sparse multiple linear regression using ridge penalty‐based model according to the mean‐squared errors for both training and test datasets, leave‐one‐out internal validation (Q2int = 0.98), and external validation (Q2ext = 0.95). In addition, the results of applicability domain assessment using the leverage approach reveal a reliable and robust SMLRE‐based model. In conclusion, the developed QSAR model using SMLRE can be efficiently used in the studies of corrosion inhibition efficiency. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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