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Tsev / Xov xwm / Ntsiab lus

Aug 02, 2024

6-methyluracil: Kev Tshawb Fawb Thiab Quantum Chemical Studies

 

Kev cuam tshuam ntawm 6-methyluracil polymorphisms ntawm kev tswj hwm ntawm lipid peroxidation thiab qhov txhab kho tau raug tshawb xyuas thiab los ntawm quantum tshuaj txoj kev. Ob qhov kev hloov pauv polycrystalline thiab ob daim ntawv tshiab crystalline tau crystallized thiab tus cwj pwm los ntawm ib qho siv lead ua thiab hmoov X-ray diffraction (XRD), sib txawv scanning calorimetry (DSC) thiab infrared (IR) spectroscopy. Kev suav ntawm khub kev sib cuam tshuam lub zog thiab lub zog lattice ntawm cov molecules nyob rau hauv lub sij hawm ciam teb tej yam kev mob qhia tau hais tias polycrystalline 6MU_I thiab ob tug tshiab crystalline 6MU_III thiab 6MU_IV siv nyob rau hauv kev lag luam kws tshuaj yuav xam tau tias yog metastable vim kub ua txhaum.

Ib qho centrosymmetric dimer khi los ntawm ob N-H·O hydrogen bonds yog suav tias yog lub dimeric structural unit nyob rau hauv tag nrho cov polycrystalline cov ntaub ntawv ntawm 6-methyluracil. Los ntawm qhov pom ntawm kev sib cuam tshuam ntawm lub zog ntawm cov khoom siv dimer, plaub daim ntawv polycrystalline muaj txheej txheej txheej. Cov khaubncaws sab nraud povtseg ntawm lub ntsej muag (100) siv lead ua yog suav tias yog cov qauv tsim qauv hauv 6MU_I, 6MU_III, thiab 6MU_IV crystals.

 

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Nyob rau hauv 6MU_II qauv, cov qauv qauv yooj yim yog txheej thaum uas tig mus rau (001) siv lead ua ntsej muag. Qhov sib piv ntawm kev sib cuam tshuam lub zog nyob rau hauv cov qauv qauv motif thiab nruab nrab ntawm cov khaubncaws sab nraud povtseg muaj feem xyuam rau cov txheeb ze stability ntawm cov ntaub ntawv polycrystalline kawm. Qhov ruaj khov tshaj plaws polycrystalline 6MU_II muaj cov qauv anisotropic "zog" tshaj plaws, thaum kev sib cuam tshuam ntawm qhov ruaj khov polycrystalline 6MU_IV yog ze heev nyob rau hauv tag nrho cov lus qhia. Kev ua qauv ntawm shear deformation ntawm cov khaubncaws sab nraud povtseg hauv cov txheej txheem metastable polycrystalline tsis qhia txog qhov muaj peev xwm ntawm deformation ntawm cov crystals nyob rau hauv kev cuam tshuam ntawm lwm yam kev ntxhov siab lossis lub siab.

Cov txiaj ntsig no ua rau kev siv 6-methyluracil metastable polycrystals hauv kev lag luam kws tshuaj tsis txwv.

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