The Rigidity of the (BH4)-Anion Dispersed in Halides AX, A = Na, K; X = Cl, Br, I, and in MBH4 with M = Na, K, Rb, Cs
نویسندگان
چکیده
The B–H bond length of the borohydride anion (BH4?) in alkali metal borohydrides MBH4 with M = Na, K, Rb, Cs, and diluted different halide matrices, was investigated experimentally by infrared spectroscopy (FTIR) theoretically using first principles calculations. peak positions IR absorption spectra NaBH4 pressed at 754 MPa halides NaX KX X Cl, Br, I show significant variations indicating ion exchange effects between NaBH4. For NaBr, NaI, KBr KI pellets, indicate that BH4? could be highly AX matrix, which renders an isolation (i-BH4?). NaCl KCl a solution occurred only after further thermal treatment up to 450 °C. observed are discussed respect lattice parameter (a0), cation ratio (R rA/rX), standard enthalpy formation (?fH) ionic character (Ic) halides. A linear relation is obtained ?3(i-BH4?) short-range energies AX. Density functional theory (DFT) calculations generalized gradient approximation (GGA) level were used calculate vibrational frequencies ?4, ?3 ?2 + ?4 for series compositions Na(BH4)0.25X0.75 I, MBH4. theoretical experimental results same trends, rigidity failure Badger’s rule.
منابع مشابه
An X-ray investigation on the coordination of Na+, K+, Cl- and Br- in aqueous solutions
• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version ...
متن کاملAn X-ray investigation on the coordination of Na+, K+, Cl- and Br- in aqueous solutions
• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version ...
متن کاملAn X-ray investigation on the coordination of Na+, K+, Cl- and Br- in aqueous solutions
• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version ...
متن کاملInvestigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: density functional approach.
Potential curves for the ground and the first lowest excited states of the MHe (where M={Li,Na,K,Rb,Cs,Fr}) exciplexes are calculated using the density functional theory (DFT) formalism. Relativistic calculations are carried out with and without spin-orbit (SO) coupling effect, using a zeroth order regular approximation (ZORA) approach. The depth De and position Re parameters of the potential c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Crystals
سال: 2022
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst12040510