Molecular Properties of Bare and Microhydrated Vitamin B5–Calcium Complexes
Abstract
:1. Introduction
2. Results and Discussion
2.1. Mass Spectra and Fragmentation Channels
2.2. IRMPD Spectra
2.3. Computed Structures and Spectral Assignments of [Panto-H]−
2.4. Computed Structures and Spectral Assignments of [Ca(panto-H)]+
2.5. Computed Structures and Spectral Assignments of [Ca(panto-H)(H2O)]+
3. Materials and Methods
3.1. Sample Preparation
3.2. MS and IRMPD Spectroscopy
3.3. Computational Details/Theoretical Calculations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Calculated a,b | |||
---|---|---|---|
IRMPD a | CaPa_a1 | CaPa_a2 | Vibrational Mode |
965 | 950 (126) | 937 (77) | C4′O4′ stretch + C2′O2′ stretch + CH3 bend |
989 (146) | C4′O4′ stretch + CH3 bend | ||
998 (35) | C1′C2′ stretch + C3N stretch | ||
1010 | |||
1085 | 1056 (70) | C2′O2′ stretch + CH2 (all) rock | |
1192 | 1178 (40) | O2′H bend + C2H2 twist | |
1285 | 1271 (47) | NH bend + C2′H bend + C3H bend | |
1379 | 1381 (32) | O4′H bend + C4′H bend + CH3 umbrella | |
1450 | 1417 (74) | 1405 (107) | C2H2 scissor + C1C2 stretch + sym carboxylate stretch + CH3 umbrella |
1407 (38) | C2H2 scissor + C3H2 scissor + CH3 umbrella | ||
1445 (86) | O2′H bend + C4′H2 wagging | ||
1441 (45) | C2H2 scissor + C3H2 scissor | ||
1533 | 1507 (342) | 1524 (291) | antisym carboxylate stretch + C2H2 twist |
1549 (200) | 1528 (136) | NH bend (Amide II) + CN stretch | |
1625 | 1613 (384) | 1614 (321) | C1′O1′ stretch (Amide I) |
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Corinti, D.; Chiavarino, B.; Scuderi, D.; Fraschetti, C.; Filippi, A.; Fornarini, S.; Crestoni, M.E. Molecular Properties of Bare and Microhydrated Vitamin B5–Calcium Complexes. Int. J. Mol. Sci. 2021, 22, 692. https://doi.org/10.3390/ijms22020692
Corinti D, Chiavarino B, Scuderi D, Fraschetti C, Filippi A, Fornarini S, Crestoni ME. Molecular Properties of Bare and Microhydrated Vitamin B5–Calcium Complexes. International Journal of Molecular Sciences. 2021; 22(2):692. https://doi.org/10.3390/ijms22020692
Chicago/Turabian StyleCorinti, Davide, Barbara Chiavarino, Debora Scuderi, Caterina Fraschetti, Antonello Filippi, Simonetta Fornarini, and Maria Elisa Crestoni. 2021. "Molecular Properties of Bare and Microhydrated Vitamin B5–Calcium Complexes" International Journal of Molecular Sciences 22, no. 2: 692. https://doi.org/10.3390/ijms22020692