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DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

100%
Anishchenko V., Rybachenko V., Chotiy K., Redko A.
Open Chemistry
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2014
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vol. 12
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issue 2
153-163
EN
DFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.
2
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Comparison of structure, logP and P388 cytotoxicity of some phenyl and ferrocenyl cyclic chalcone analogues. Application of RP-TLC for logP determination of the ferrocenyl analogues

86%
Perjési P., Takács-Novák K., Rozmer Z., Sohár P., Bozak R., Allen T.
Open Chemistry
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2012
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vol. 10
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issue 5
1500-1505
EN
Cyclic chalcone analogues (2–5) and their ferrocenyl counterparts (6–10) were synthesized and their logP and P388 cyctotoxity were investigated. The structures of the newly synthesized compounds were confirmed by IR 1H and 13NMR spectroscopy. Comparison of conjugation and stereochemistry of the respective derivatives showed similar characteristics compared to ones with some higher degree of conjugation in the ferrocenyl series. Comparison of logP of the ferrocenyl derivatives determined by a validated RP-TLC method showed the ferrocenyl derivatives to have higher logP TLC. The results demonstrate that the differences in three dimensional shape, conjugation and lipophilicity do not have strong influence on the P388 cytotoxicity of the investigated phenyl (1−5) and ferrocenyl (6−10) enones. [...]
3
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Chemical characterization by TLC, UV, IR, HPLC-MS/MS and NMR of gossypetin-3’-O-glucoside from Talipariti elatum (Sw.) Malvaceae

86%
González J., Cuéllar A., Gaysinski M., Massi L., Monan M., Nossin E., François-Haugrin F.
World News of Natural Sciences
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2019
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vol. 24
100-116
EN
Talipariti elatum (Sw.) Malvaceae, also known as Blue Mahoe or Mountain Mahoe, commonly named as Majagua azul or Majagua, with red or crimson flowers, is a medicinal tree traditionally used against cough, asthma, catarrh, and expectorant. Its flowers contain a lot different chemical compounds, mainly flavonoids. From red petals of the flowers a flavonol glucoside was isolated and characterized by TLC, UV, IR, HPLC-MS/MS and NMR spectroscopy. Structure analyses of that chemical component revealed that It have the identical glucoside moiety attached to a flavonol skeleton like gossypitrin (gossypetin-7-O--glucoside) but in different position for which the structure of gossypetin-3’-O-glucoside was deduced from HSQC, HMBC, COSY and NOESY correlations.
4
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Reproduction of Phantom Sources Improves with Separation of Direct and Reflected Sounds

58%
Kleczkowski P., Król A., Małecki P.
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