An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion

文献信息

发布日期 2021-10-27
DOI 10.1039/D1CP04451F
影响因子 3.676
作者

Chih-Kai Lin, Qian-Rui Huang, Michitoshi Hayashi, Jer-Lai Kuo


查看原文

摘要

The methylammonium ion (CH3NH3+, or noted as MA–H+) is one of the smallest organic ammonium ions that play important roles in organic–inorganic halide perovskites. Despite the simple structure, the vibrational spectra of MA–H+ exhibit complicated features in the 3 μm region which are sensitive to the solvation environment. In the present work, we have applied the ab initio anharmonic algorithm at the CCSD/aug-cc-pVDZ level to simulate the IR and Raman spectra of the solvated methylammonium ion, MA–H+⋯X3, where X denotes the solvent molecules, to understand the Fermi resonance mechanism in which the overtones of NH bending modes are coupled with the fundamentals of NH stretching modes. The spectral features of the solvated clusters with proper solvent species resemble those observed in the perovskite crystal, indicating that they have similar solvation environments and hydrogen bond interactions. Therefore, a linkage between the gas-phase cluster models and the condensed-phase materials can be established, and our simulations and anharmonic analyses help in interpreting the spectral assignments of the observed IR and Raman spectra of perovskites reliably. Furthermore, we have extended this approach to the SFG spectra to demonstrate the selective appearance of bands depending on both the beam polarization configurations and the symmetry of vibrational modes.

相关文献

B800–B850 coherence correlates with energy transfer rates in the LH2 complex of photosynthetic purple bacteria

Cathal Smyth, Daniel G. Oblinsky, Gregory D. Scholes

2015-03-17 Paper

DOI: 10.1039/C5CP00295H

Localised and delocalised excitons in star-like squaraine homo- and heterotrimers

Harald Ceymann, Moritz Balkenhohl, Alexander Schmiedel, Marco Holzapfel, Christoph Lambert

2015-12-18 Paper

DOI: 10.1039/C5CP06917C

Structural instability and mechanical properties of MoS2 toroidal nanostructures

Gaosheng Nie, Jun Xu, Jianying He, Qingchi Xu, Zhiliang Zhang

2015-11-12 Paper

DOI: 10.1039/C5CP05435D

Revealing photofragmentation dynamics through interactions between Rydberg states: REMPI of HI as a case study

Helgi Rafn Hróðmarsson, Ágúst Kvaran

2015-11-11 Paper

DOI: 10.1039/C5CP06185G

Requirements of first-principles calculations of X-ray absorption spectra of liquid water

Thomas Fransson, Iurii Zhovtobriukh, Patrick Norman, Lars G. M. Pettersson

2015-11-19 Paper

DOI: 10.1039/C5CP03919C

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements

Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, Luca Frediani

2015-07-27 Paper

DOI: 10.1039/C5CP03410H

Evidence for localized moment picture in Mn-based Heusler compounds

J. Karel, F. Bernardi, C. Wang, R. Stinshoff, N.-O. Born, S. Ouardi, U. Burkhardt, G. H. Fecher, C. Felser

2015-11-11 Paper

DOI: 10.1039/C5CP04944J

Synergistic effect of novel redox additives of p-nitroaniline and dimethylglyoxime for highly improving the supercapacitor performances

Yong Fu Nie, Qian Wang, Xiang Ying Chen, Zhong Jie Zhang

2015-12-21 Paper

DOI: 10.1039/C5CP06147D

Electrical conductance and structure of copper atomic junctions in the presence of water molecules

Yu Li, Firuz Demir, Satoshi Kaneko, Shintaro Fujii, Tomoaki Nishino, George Kirczenow, Manabu Kiguchi

2015-11-10 Paper

DOI: 10.1039/C5CP05227K

您可能还喜欢

化合物问答

甲基双烯双酮(CAS号:5173-46-6)通常如何合成?

甲基双烯双酮可以通过多种途径合成。一种常见的合成方法是通过甲基化和环化反应,先由4-甲基-9-烯-1,3-二酮合成,然后进行环化反应得到目标产物。具体的合成路线...

5173-46-6Estra-4,9-diene-3,17...
化合物问答

如何处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废料?

处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废液时,应首先收集并密封,避免泄漏。随后,建议通过焚...

467442-11-12-Methyl-2-propanyl ...
化合物问答

4-二甲氧基甲基-2-(三氟甲基)嘧啶(CAS号:878760-47-5)通常如何合成?

4-二甲氧基甲基-2-(三氟甲基)嘧啶通常通过三氟甲基化反应合成。首先,将2-氯嘧啶与三氟甲基锂在惰性溶剂中反应,然后将得到的三氟甲基化中间体与二甲氧基甲基化试...

878760-47-54-(Dimethoxymethyl)-...
化合物问答

WRW4(CAS号:878557-55-2)的主要用途是什么?

WRW4主要应用于科学研究领域,尤其是在合成化学和有机合成方面。由于其特殊的化学性质,它可能被用于特定的化学反应或合成过程。

化合物问答

什么是6-O-(三异丙基硅基)-D-葡萄烯糖(CAS号:137915-37-8)?

6-O-(三异丙基硅基)-D-葡萄烯糖是一种有机化合物,化学名为1,5-Anhydro-2-deoxy-6-O-(triisopropylsilyl)-D-ar...

137915-37-81,5-Anhydro-2-deoxy-...
化合物问答

N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium(CAS号:7181-73-9)的主要用途是什么?

N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium在有机合成中被用作保护基团,可以用于保护氨基,提高反应的选择性和产率。此外...

7181-73-9N-Benzyl-N,N-dimethy...
化合物问答

什么是3-(Cyclohex-1-en-1-yl)acrylic acid(CAS号:56453-88-4)?

3-(Cyclohex-1-en-1-yl)acrylic acid,简称3-环己烯-1-烯丙酸,是一种含有环己烯基团的丙烯酸衍生物,用于合成其他化合物或作为有...

56453-88-43-(Cyclohex-1-en-1-y...
化合物问答

如何储存(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine(CAS号:1055949-62-6)?

应将(1R)-7-氟-1,2,3,4-四氢萘胺储存于阴凉、干燥、通风良好的地方,远离火源和热源。避免与氧化剂、酸类接触。使用合适的容器,密封保存。

1055949-62-6(1R)-7-Fluoro-1,2,3,...
化合物问答

3-甲基苯并呋喃-2-羧酸(CAS号:24673-56-1)的主要用途是什么?

3-甲基苯并呋喃-2-羧酸主要用作合成其他化合物的中间体,如药物合成、有机合成等领域。此外,该化合物在某些领域作为化学试剂或分析试剂使用。

24673-56-13-Methyl-1-benzofura...
化合物问答

孕烷醇酮(CAS号:128-20-1)适用哪些法规指南?

孕烷醇酮(CAS号:128-20-1)需遵守GHS(全球化学品统一分类和标签制度)的相关分类和标签要求,主要涉及健康危害、环境危害和物理化学危害。此外,还需要遵...

128-20-1(3alpha,5beta)-3-Hyd...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐化合物

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。