First-principles investigation of the Lewis acid–base adduct formation at the methylammonium lead iodide surface

2018 ◽  
Vol 20 (16) ◽  
pp. 11183-11195 ◽  
Author(s):  
Giacomo Giorgi ◽  
Koichi Yamashita ◽  
Hiroshi Segawa
Keyword(s):  
Lewis Acid ◽  
First Principles ◽  
Adduct Formation ◽  
Lead Iodide ◽  
Acid Base ◽  
Methylammonium Lead Iodide ◽  
Base Formation

Theoretical insights into the mechanism of Lewis acid–base formation at the surface of methylammonium lead iodide (MAPbI3).

Crystallization and grain growth regulation through Lewis acid-base adduct formation in hot cast perovskite-based solar cells

2019 ◽  
Vol 74 ◽  
pp. 172-178 ◽  
Author(s):  
Mohammad Adil Afroz ◽  
Ritesh Kant Gupta ◽  
Rabindranath Garai ◽  
Maimur Hossain ◽  
Suyash Pati Tripathi ◽  
...  
Keyword(s):  
Solar Cells ◽  
Grain Growth ◽  
Lewis Acid ◽  
Growth Regulation ◽  
Adduct Formation ◽  
Acid Base

scholarly journals Mixed Formamidinium-Methylammonium Lead Iodide perovskite from first-principles: Hydrogen-bonding impact on the electronic properties

2021 ◽  
Author(s):  
Maximiliano Alejandro Senno ◽  
Silvia Tinte
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Properties ◽  
First Principles ◽  
Organic Cations ◽  
Lead Iodide ◽  
Improved Stability ◽  
Methylammonium Lead Iodide

Hybrid perovskites with mixed organic cations such as methylammonium (CH3NH3, MA) and formamidinium (CH(NH2)2, FA) have attracted interest due to their improved stability and capability to tune their properties varying...

Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first principles study

2015 ◽  
Vol 15 (10) ◽  
pp. 1271-1277 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Arvin Shadravan ◽  
Amir Abbas Soleymani ◽  
Nazanin Motaghedi
Keyword(s):  
Lewis Acid ◽  
First Principles ◽  
Surface Interaction ◽  
Boron Compounds ◽  
Acid Base ◽  
Base Surface ◽  
First Principles Study ◽  
Doped Graphene

The Basicity of Silylamines and Alkylamines: An Equilibrium Study of the Competitive Borane Adduct Formation

1998 ◽  
Vol 53 (10) ◽  
pp. 1103-1108 ◽  
Author(s):  
Gerald Huber ◽  
Hubert Schmidbaur
Keyword(s):  
Nmr Spectroscopy ◽  
Lewis Acid ◽  
Quantum Chemical ◽  
Adduct Formation ◽  
Steric Effects ◽  
Organic Amine ◽  
Acid Base ◽  
Equilibrium Study ◽  
H Nmr ◽  
Equilibrium Reactions

AbstractIn order to investigate the Lewis acid/base chemistry of silylamines in solution, the equilibrium reactions of Me3SiNMe2 / Me3SiNMe2(BH3) and different amines NR3 / amineboranes NR3(BH3) were monitored by 1H NMR spectroscopy in C6D6 and CDCI3 at 60 °C. For the equilibrium of the reference silylamine/-borane and Me3CNMe2 / Me3CNMe2(BH3) values K = 0.35 (AG = 3.1 kJ mol-1) in C6D6 and K = 0.50 (AG = 2.0 kJ mol-1) in CDCl3 have been estimated, showing that both the silylamine and the C/Si-analogous organic amine have very similar donor properties. Small amines like NMe3 proved to be much more powerful donors than the silylamine Me3SiNMe2, whereas bulky amines are less efficient donors, indicating that steric effects play an important role. The formation of BH3 adducts of Me2NSiH3 and (H3Si)3N which could not be followed experimentally owing to the low stability of the products, has been studied by quantum chemical calculations. A comparison with data for Me3N(BH3) shows that the silylamines are poorer donors, but the reason for this remains unclear

Functionalization and cleavage of coordinated dinitrogen via hydroboration using primary and secondary boranes

2005 ◽  
Vol 83 (4) ◽  
pp. 315-323 ◽  
Author(s):  
Bruce A MacKay ◽  
Samuel A Johnson ◽  
Brian O Patrick ◽  
Michael D Fryzuk
Keyword(s):  
Key Words ◽  
Lewis Acid ◽  
Bond Cleavage ◽  
Adduct Formation ◽  
Ancillary Ligand ◽  
Similar Sequence ◽  
Acid Base ◽  
Group Migration ◽  
Dinitrogen Complex ◽  
Hb C

The reaction of the side-on, end-on ditantalum dinitrogen complex ([NPN]Ta)2(µ-η1:η2-N2)(µ-H)2 (where NPN = PhP(CH2SiMe2NPh)2) with a variety of secondary and primary boranes is reported. With 9-BBN, hydroboration of the Ta2N2 unit occurs via B-H addition, which in turn triggers a cascade of reactions that result in N—N bond cleavage, ancillary ligand rearrangement involving silicon group migration, and finally elimination of benzene from the N-Ph group and a B-H moiety to generate the imide–nitride derivative. In the presence of excess 9-BBN, the Lewis acid – base adduct of the imide–nitride ([NPµ–N]Ta(=NBC8H14)(µ-NB(H)C8H14)Ta[NPN]) is formed. A similar set of reactions is observed for dicyclohexylborane (Cy2BH), which hydroborates the dinitrogen complex to generate [NPN]Ta(H)(µ-η1:η2-NNBCy2)(µ-H)2Ta[NPN], followed by loss of H2 and silicon group migration to yield the imide–nitride [NPµ–N]Ta(=NBCy2)(µ-N)(Ta[NPN]. With thexyl borane (H2BCMe2CHMe2), a similar sequence of reactions is suggested starting with hydroboration to generate [NPN]Ta(H)(µ-η1:η2-NNB(H)C6H13)(µ-H)2Ta[NPN], followed by loss of H2 and ancillary ligand rearrangement. When bis(pentafluorophenyl)borane (HB(C6F5)2) is used, no hydroboration of coordinated N2 is observed, rather simple adduct formation to give ([NPN]Ta)2(µ-η1:η2-NN-B(H)(C6F5)2)(µ-H)2 occurs. Key words: dinitrogen, tantalum, hydroboration, N—N bond cleavage.

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