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Keywords = MNDO quantum

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18 pages, 6236 KiB  
Article
New Approach for Using of Mentha longifolia L. and Citrus reticulata L. Essential Oils as Wood-Biofungicides: GC-MS, SEM, and MNDO Quantum Chemical Studies
by Hayssam M. Ali, Wael A. A. Abo Elgat, Mervat EL-Hefny, Mohamed Z. M. Salem, Ayman S. Taha, Dunia A. Al Farraj, Mohamed S. Elshikh, Ashraf A. Hatamleh and Eslam M. Abdel-Salam
Materials 2021, 14(6), 1361; https://doi.org/10.3390/ma14061361 - 11 Mar 2021
Cited by 35 | Viewed by 3621
Abstract
Background: Fungi growing on wood cause deterioration of stored food materials or discoloration of the wood itself, and the search for new and safe bioagents is recently needed. Methods: Essential oils (EOs) from aerial parts from Mentha longifolia L. and Citrus reticulata L., [...] Read more.
Background: Fungi growing on wood cause deterioration of stored food materials or discoloration of the wood itself, and the search for new and safe bioagents is recently needed. Methods: Essential oils (EOs) from aerial parts from Mentha longifolia L. and Citrus reticulata L., analyzed by gas chromatography-mass spectrometry (GC-MS), were tested for their antifungal activity by the vapor method against four common fungi, Aspergillus flavus, A. niger, A. fumigatus, and Fusarium culmorum, and confirmed by SEM examination as the oils applied on wood samples. Results: The most abundant compounds identified in the EO from M. longifolia were menthone and eucalyptol; in C. reticulata EO, they were β-caryophyllene, β-caryophyllene oxide, and β-elemene. EOs from M. longifolia and C. reticulata, at 500 and 250 µL/mL, showed potent antifungal activity against A. flavus and A. fumigatus, with 100% fungal mycelial inhibition growth (FMIG). C. reticulata and M. longifolia EOs, at 125 µL/mL, observed FMIG values of 98% and 95%, respectively, against A. fumigatus. M. longifolia EO, at 500 and 250 µL/mL, showed potent activity against A. niger, with 100% FMIG. F. culmorum completely inhibited (100% FMIG) EOs from M. longifolia and C. reticulata applied at 500 µL/mL. Pinus roxburghii Sarg. Wood, treated with M. longifolia at 125 µL/mL, showed inhibition zone values of 7.33 and 21.33 mm against A. flavus and A. niger, respectively. Conclusions: Both oils possessed good wood-biofungicide activity with the vapor method, as clearly shown by the SEM examination. These activities suggest their possible use as natural wood preservatives. Full article
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24 pages, 4636 KiB  
Article
Mass Spectroscopic Analysis, MNDO Quantum Chemical Studies and Antifungal Activity of Essential and Recovered Oil Constituents of Lemon-Scented Gum against Three Common Molds
by Said I. Behiry, Ramadan A. Nasser, Mamoun S.M. Abd El-Kareem, Hayssam M. Ali and Mohamed Z.M. Salem
Processes 2020, 8(3), 275; https://doi.org/10.3390/pr8030275 - 27 Feb 2020
Cited by 29 | Viewed by 5062
Abstract
The present study described the possibility of using wood-treated oil-fungicide of lemon-scented gum (Corymbia citriodora) from newly emerged leaves and unripened fruits against the infestation of Fusarium culmorum, Rhizoctonia solani and Penicillium chrysogenum. Air-dried wood samples of Melia azedarach [...] Read more.
The present study described the possibility of using wood-treated oil-fungicide of lemon-scented gum (Corymbia citriodora) from newly emerged leaves and unripened fruits against the infestation of Fusarium culmorum, Rhizoctonia solani and Penicillium chrysogenum. Air-dried wood samples of Melia azedarach were treated with the extracted oils from leaves and unripened fruits from C. citriodora. The main chemical constituents identified in the essential oil (EO) from leaves were citronellal (55.31%), citronellol (21.03%) and isopulegol (10.79%), while in unripened fruits were α-pinene (17.86%), eudesmol (13.9%), limonene (9.19%), γ-terpinen (8.21%), and guaiol (7.88%). For recovered oils (ROs), the major components from leaves were D-limonene (70.23%), γ-terpinene (13.58%), β-pinene (2.40%) and isopregol (2.23%), while, 4-terpineol (21.35%), cis-β-terpineol, (19.33%), D-limonene (14.75%), and γ-terpinene (7.42%) represented the main components in fruits. EOs from leaves and fruits at the amounts of 100, 50 and 25 µL showed the highest inhibition percentage (IP) of 100% against F. culmorum and P. chrysogenum compared to control treatment, while at the amounts of 100, and 50 µL showed 100% IP of R. solani. Wood treated with ROs from leaves and fruits showed IPs of 96.66% and 93.33%, respectively, against the growth of R. solani. The mass spectra of the main components of C. citriodora leaves and fruits’ EOs have been recorded in electron ionization mode at 70 eV and fragmentation has been reported and discussed. On the other hand, different quantum parameters such as the heat of formation, ionization energy total energy, binding energy, electronic energy and dipole moment using the modified neglect of diatomic overlap (MNDO) semi-empirical method have been calculated. Full article
(This article belongs to the Special Issue Green Separation and Extraction Processes)
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19 pages, 2931 KiB  
Article
Mass Spectral Fragmentation of Pelargonium graveolens Essential Oil Using GC–MS Semi-Empirical Calculations and Biological Potential
by Mamoun S. M. Abd El-Kareem, Mohamed A. Rabbih, Hosam O. Elansary and Fahed A. Al-Mana
Processes 2020, 8(2), 128; https://doi.org/10.3390/pr8020128 - 21 Jan 2020
Cited by 33 | Viewed by 13169
Abstract
The volatile constituents of the essential oil of local Pelargonium graveolens growing in Egypt was investigated by gas chromatography–mass spectrometry (GC–MS), and the main constituents were citronellol (27.67%), cis-Menthone (10.23%), linalool (10.05%), eudesmol (9.40%), geraniol formate 6.87%, and rose oxide (5.77%), which represent [...] Read more.
The volatile constituents of the essential oil of local Pelargonium graveolens growing in Egypt was investigated by gas chromatography–mass spectrometry (GC–MS), and the main constituents were citronellol (27.67%), cis-Menthone (10.23%), linalool (10.05%), eudesmol (9.40%), geraniol formate 6.87%, and rose oxide (5.77%), which represent the major components in the obtained GC total ion chromatogram. The structural determination of the main constitutes based on their electron ionization mass spectra have been investigated. The MS of these compounds are absolutely identical in mass values of peaks of fragment ions, where their relative intensities have minor differences. In the spectra of all studied compounds, the observed characteristic ions were [M-H2O]+ and [M-CH3]+. The latter has a structure with m/z 69, 83. Different quantum parameters were obtained using Modified Neglect of Diatomic Overlap (MNDO) semi-empirical method as total energy, binding energy, heat of formations, ionization energy, the energy of highest occupied molecular orbital (HOMO), the energy of the lowest unoccupied molecular orbital (LUMO), energy gap Δ, and dipole moment. The antibacterial and antifungal activities of P. graveolens essential oil and identified compounds were tested against wide collection of organisms. The individual identified compounds in the essential oil—citronellol, cis-Menthone, and linalool (except eudesmol)—showed comparable activity to antibiotics. The most active isolated compound was the citronellol and the lowest MIC was found against E. coli. The essential oil showed high antifungal effects and this activity was attributed to cis-Menthone, eudesmol, and citronellol (excluding linalool). cis-Menthone was the most active compound against selected fungi followed by the eudesmol The study recommends local P. graveolens and identified active compounds for further applications in the pharmaceutical industries. Full article
(This article belongs to the Special Issue Extraction, Characterization and Pharmacology of Natural Products)
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19 pages, 955 KiB  
Article
Spectroscopic Investigation of Composite Polymeric and Monocrystalline Systems with Ionic Conductivity
by Darya V. Radziuk and Helmuth Möhwald
Polymers 2011, 3(2), 674-692; https://doi.org/10.3390/polym3020674 - 24 Mar 2011
Cited by 13 | Viewed by 8623
Abstract
The conductivity mechanism is studied in the LiCF3SO3-doped polyethylene oxide by monitoring the vibrations of sulfate groups and mobility of Li+ ion along the polymeric chain at different EO/Li molar ratios in the temperature range from 16 to [...] Read more.
The conductivity mechanism is studied in the LiCF3SO3-doped polyethylene oxide by monitoring the vibrations of sulfate groups and mobility of Li+ ion along the polymeric chain at different EO/Li molar ratios in the temperature range from 16 to 90 °С. At the high EO/Li ratio (i.e., 30), the intensity of bands increases and a triplet appears at 1,045 cm−1, indicating the presence of free anions, ionic pairs and aggregates. The existence of free ions in the polymeric electrolyte is also proven by the red shift of bands in Raman spectra and a band shift to the low frequency Infra-red region at 65 < T < 355 °С. Based on quantum mechanical modeling, (method MNDO/d), the energies (minimum and maximum) correspond to the most probable and stable positions of Li+ along the polymeric chain. At room temperature, Li+ ion overcomes the intermediate state (minimum energy) through non-operating transitions (maximum energy) due to permanent intrapolymeric rotations (rotation of C, H and O atoms around each other). In solid electrolyte (Li2SO4) the mobility of Li+ ions increases in the temperature range from 20 to 227 °С, yielding higher conductivity. The results of the present work can be practically applied to a wide range of compact electronic devices, which are based on polymeric or solid electrolytes. Full article
(This article belongs to the Special Issue New Polymer Synthesis Reactions)
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