Vibrational Coupling of Nearest Neighbors in 1-D Spin Crossover Polymers of Rigid Bridging Ligands. A Nuclear Inelastic Scattering and DFT Study
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
Abbreviations
DFT | Density Functional Theory |
NIS | Nuclear Inelastic Scattering |
SCO | Spin Crossover |
References
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Experiment | Pentameric Model | Heptameric Model | Nonameric Model | ||||
---|---|---|---|---|---|---|---|
Sample Spin of neighbours | |||||||
LS (1) (1) | LS in Zn matrix (3) | LS | HS | LS | HS | LS | HS |
321 | 318 | 311 (ls_pent_311) 326 (ls_pent_326) | 302 303 (HHLHH_303) | 324 325 (ls_hept_325) | 301 305 (HHHLHHH_305) | 327 (ls_non_327) | Not observed |
465 | Weak peaks in 450–495 cm−1 region | 467 | 445 | 461 | 448 | 471 (ls_non_471) | 435 (HHHHLHHHH_non_435) |
496 | Weak peaks in 450–495 cm−1 region | 498 (ls_pent_498) | 461 | 504 | 460 (HHHLHHH_460) | 505 (ls_non_505) | 509 |
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Wolny, J.A.; Faus, I.; Marx, J.; Rüffer, R.; Chumakov, A.I.; Schlage, K.; Wille, H.-C.; Schünemann, V. Vibrational Coupling of Nearest Neighbors in 1-D Spin Crossover Polymers of Rigid Bridging Ligands. A Nuclear Inelastic Scattering and DFT Study. Magnetochemistry 2016, 2, 19. https://doi.org/10.3390/magnetochemistry2020019
Wolny JA, Faus I, Marx J, Rüffer R, Chumakov AI, Schlage K, Wille H-C, Schünemann V. Vibrational Coupling of Nearest Neighbors in 1-D Spin Crossover Polymers of Rigid Bridging Ligands. A Nuclear Inelastic Scattering and DFT Study. Magnetochemistry. 2016; 2(2):19. https://doi.org/10.3390/magnetochemistry2020019
Chicago/Turabian StyleWolny, Juliusz A., Isabelle Faus, Jennifer Marx, Rudolf Rüffer, Aleksandr I. Chumakov, Kai Schlage, Hans-Christian Wille, and Volker Schünemann. 2016. "Vibrational Coupling of Nearest Neighbors in 1-D Spin Crossover Polymers of Rigid Bridging Ligands. A Nuclear Inelastic Scattering and DFT Study" Magnetochemistry 2, no. 2: 19. https://doi.org/10.3390/magnetochemistry2020019