Competition between the hydrogen bond and the halogen bond in a [CH<sub>3</sub>OH–CCl<sub>4</sub>] complex: a matrix isolation IR spectroscopy and computational study

Pal, Dhritabrata; Agrawal, Sumit K.; Chakraborty, Amrita; Chakraborty, Shamik

doi:10.1039/d0cp03855e

Cited by 15 publications

(5 citation statements)

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“…As a member of the group 16 elements, along with O and S, Se 2− can also participate in H‐bond frameworks, such as Se—H∙∙∙N [126] and O—H∙∙∙Se. [ 127 ] In the IR spectra, the N—H stretching modes at 3201 cm −1 in MAPbI 3 displayed a redshift to 3114 cm −1 due to the N—H∙∙∙Se H‐bond between PbSe and MAPbI 3 . Despite having a smaller radius than I − (198 pm compared to 220 pm), Se 2− could still contribute to the expansion of the perovskite lattice through interstitial intercalation, instead of occupying the X‐site lattice.…”

Section: Additives Used In Perovskitementioning

confidence: 99%

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

Wang,

Hao,

Zhu

et al. 2024

Chin. J. Chem.

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Comprehensive SummaryOwing to their distinctive optical and physical properties, organic‐inorganic hybrid perovskite materials have gained significant attention in the field of electronic devices, especially solar cells. The achievement of high‐performance solar cells hinges upon the utilization of top‐notch perovskite thin films. Nevertheless, the fabrication process involving solutions and the polycrystalline nature of perovskite result in the emergence of numerous defects within the perovskite films, consequently exerting a deleterious influence on the overall performance and stability of the devices. Improving the performance and stability of perovskite solar cells by additive engineering to suppress/passivate defects is a viable approach, which involves hydrogen bond interactions in these device engineering processes. This review explores the intrinsic hydrogen bonds in methylammonium and formamidium lead triiodide, while also considering cation rotations, phase transitions, and stability. Moreover, the review classifies additives into distinct categories, including organic small molecules, polymers, nanodots, classical salts, ionic liquids, and molten salts. The various forms and characterization techniques of hydrogen bonds are discussed, as well as their potential synergistic effects in conjunction with other chemical interactions. Furthermore, this review offers insights into the potential utilization of hydrogen bonds to further enhance the performance and stability of devices. Key ScientistsIn 2009, Tsutomu Miyasaka et al. prepared the first perovskite solar cell, which kicked off the research on perovskite light‐absorbing materials. However, the use of liquid electrolytes led to device instability. The transition to all‐solid‐state perovskite solar cells was realized by Nam‐Gyu Park's team in 2012, which was the beginning of high‐efficiency perovskite solar cells. Subsequently, a number of scientists have innovated the preparation ground process. Methods such as two‐step deposition by Michael Grätzel in 2013 and anti‐solvent extraction by Sang II Seok's team in 2014 were instrumental in advancing the development of perovskite. Liyuan Han's team then increased the cell's working area to 1 cm2 without compromising performance, making it possible to compare the performance metrics of perovskite solar cells with those of other types of solar cells on the same scale. Recently, You's team and Pan's team kept updating the world record by obtaining certified efficiencies of 25.6% and 25.8% in 2022 and 2023, respectively.

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Section: Additives Used In Perovskitementioning

confidence: 99%

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

Wang,

Hao,

Zhu

et al. 2024

Chin. J. Chem.

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“…All the experiments have been performed using matrix isolation technique combined with FTIR spectroscopy. [36,37] NH 3 gas with purity 99.9999 % and O(CH 3 ) 2 , S(CH 3 ) 2 , and Se(CH 3 ) 2 with purity 99 % were used without further purification. Host gases Ar and N 2 with purity 99.999 % were premixed with NH 3 and vapours of X(CH 3 ) 2 (X = O, S, and Se) with concentration ratio of 1 : 3 and dilution with the host gas by ~5000 with respect to NH 3 and ~1600 with respect to X(CH 3 ) 2 .…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

“…All the experiments have been performed using matrix isolation technique combined with FTIR spectroscopy [36,37] . NH 3 gas with purity 99.9999 % and O(CH 3 ) 2 , S(CH 3 ) 2 , and Se(CH 3 ) 2 with purity 99 % were used without further purification.…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

An Exploration of the Hydrogen Bond Donor Ability of Ammonia

Pal

Chakraborty

2023

ChemPhysChem

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Ammonia is an important molecule due to its wide use in the fertiliser industry. It is also used in aminolysis reactions. Theoretical studies of the reaction mechanism predict that in reactive complexes and transition states, ammonia acts as a hydrogen bond donor forming N−H⋅⋅⋅O hydrogen bond. Experimental reports of N−H⋅⋅⋅O hydrogen bond, where ammonia acts as a hydrogen bond donor are scarce. Herein, the hydrogen bond donor ability of ammonia is investigated with three chalcogen atoms i. e. O, S, and Se using matrix isolation infrared spectroscopy and electronic structure calculations. In addition, the chalcogen bond acceptor ability of ammonia has also been investigated. The hydrogen bond acceptor molecules used here are O(CH3)2, S(CH3)2, and Se(CH3)2. The formation of the 1 : 1 complex has been monitored in the N−H symmetric and anti‐symmetric stretching modes of ammonia. The nature of the complex has been delineated using Atoms in Molecules analysis, Natural Bond Orbital analysis, and Energy Decomposition Analysis. This work presents the first comparison of the hydrogen bond donor ability of ammonia with O, S, and Se.

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“…The formation of a weakly bound complex between HCN and CH 3 Cl ([(HCN) n CH 3 Cl]) was investigated using matrix-isolation FTIR spectroscopy coupled with quantum chemistry calculations. This technique has been used extensively to study weakly bound complexes in an argon matrix. − Briefly, the complexes are formed in an argon matrix at 10 K and detected by FTIR before and after annealing. The infrared spectrum is compared with simulated vibrational spectra based on optimized molecular geometries to identify the structure of the complex.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study

et al. 2022

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The matrix-isolated infrared spectrum of a hydrogen cyanide–methyl chloride complex was investigated in a solid argon matrix. HCN and CH3Cl were co-condensed onto a substrate held at 10 K with an excess of argon gas, and the infrared spectrum was measured using Fourier-transform infrared spectroscopy. Quantum chemical geometry optimization, harmonic frequency, and natural bonding orbital calculations indicate stabilized hydrogen- and halogen-bonded structures. The two resulting weakly bound complexes are both composed of one CH3Cl molecule bound to a (HCN)3 subunit, where the three HCN molecules are bound head-to-tail in a ring formation. Our study suggests thatin the presence of CH3Clthe formation of (HCN)3 is promoted through complexation. Since HCN aggregates are an important precursor to prebiotic monomers (amino acids and nucleobases) and other life-bearing polymers, this study has astrophysical implications toward the search for life in space.

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Competition between the hydrogen bond and the halogen bond in a [CH₃OH–CCl₄] complex: a matrix isolation IR spectroscopy and computational study

Abstract: Methanol (CH3OH) is the simplest alcohol and carbon tetrachloride (CCl4) is widely used as solvent in chemical industry. CH3OH and CCl4 are both important volatile substance in the atmosphere and...

Cited by 15 publications

References 54 publications

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

An Exploration of the Hydrogen Bond Donor Ability of Ammonia

Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study

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Competition between the hydrogen bond and the halogen bond in a [CH3OH–CCl4] complex: a matrix isolation IR spectroscopy and computational study

Abstract: Methanol (CH3OH) is the simplest alcohol and carbon tetrachloride (CCl4) is widely used as solvent in chemical industry. CH3OH and CCl4 are both important volatile substance in the atmosphere and...

Cited by 15 publications

References 54 publications

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic†

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic†

An Exploration of the Hydrogen Bond Donor Ability of Ammonia

Weakly Bound Complex Formation between HCN and CH3Cl: A Matrix-Isolation and Computational Study

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Product

Resources

About

Competition between the hydrogen bond and the halogen bond in a [CH₃OH–CCl₄] complex: a matrix isolation IR spectroscopy and computational study

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

Hydrogen Bonds in Perovskite for Efficient and Stable Photovoltaic^†

Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study