A detailed description of the CO molecule adsorbed in InOF-1
文献情報
Bruno Landeros-Rivera, Ilich A. Ibarra, Mariana L. Díaz-Ramírez, Rubicelia Vargas, Hugo A. Lara-García, Jorge Garza, Ana Martínez
CO is extremely toxic to humans since it can combine with haemoglobin to form carboxy-haemoglobin that reduces the oxygen-carrying capacity of blood. Metal–organic frameworks (MOFs), in particular InOF-1, are currently receiving preferential attention for the separation and capture of CO. In this investigation we report a theoretical study based on periodic density-functional-theory (DFT) analysis and matching experimental results (in situ DRIFTS). The aim of this article is to describe the non-covalent interactions between the functional groups of InOF-1 and the CO molecule since they are crucial to understand the adsorption mechanism of these materials. Our results show that the CO molecule mainly interacts with the μ2-OH hydroxo groups of InOF-1 through O–H⋯O hydrogen bonds, and C⋯π interactions by the biphenyl rings of the MOF. These results provide useful information on the CO adsorption mechanisms in InOF-1.
関連文献
Performance enhancement of a self-biased n-ZnO microwire/p-GaN heterojunction ultraviolet photodetector incorporating Ag nanowires
Yulan Xie, Peng Wan, Mingming Jiang, Yang Liu, Daning Shi, Caixia Kan
DOI: 10.1039/D2CE01084D
Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions
Richard S. Graham, Richard J. Wheatley
DOI: 10.1039/D2CC01820A
Engineering the outcome of cofermentation processes by altering the feedstock sugar-to-protein ratio
R. Bevilacqua, M. Mauricio-Iglesias, S. Balboa, J. M. Lema, M. Carballa
DOI: 10.1039/D2EW00144F
The first crystal structure of a monomeric phenoxyl radical: 2,4,6-tri-tert-butylphenoxyl radical
Virginia W. Manner, Todd F. Markle, John H. Freudenthal, Justine P. Roth, James M. Mayer
DOI: 10.1039/B712872J
Low quantum efficiency of μ-oxo iron bisporphyrin photocatalysts explained with femtosecond M-edge XANES
Kori M. Sye, Clare A. Leahy, Josh Vura-Weis
DOI: 10.1039/D2CY01081J
Simple silver(i)-salt catalyzed selective hydroboration of isocyanates, pyridines, and quinolines
Vipin K. Pandey, Sangita Sahoo, Arnab Rit
DOI: 10.1039/D2CC00491G
Encapsulation of N-containing compounds in a new hydrophilic Cd-based crystalline sponge via coordinative alignment method
Faiza Habib, Derek A. Tocher, Claire J. Carmalt
DOI: 10.1039/D3CE00592E
Efficient electrocatalytic hydrogenation of cinnamaldehyde to value-added chemicals
Henan Chen, Baiyao Liang, Dingyi Zhang, Guanwu Lian, Chenxin Yang, Yun Zhang, Wei Zhao
DOI: 10.1039/D1GC04777A
Arsonium ylides (with some mention also of arsinimines, stibonium and bismuthonium ylides)
DOI: 10.1039/CS9871600045
A facile eco-friendly three-component protocol for the regio- and stereoselective synthesis of functionalized trans-dihydrofuro[3,2-c]-quinolin-4(2H)-ones
Sethuraman Indumathi, Subbu Perumal, Natarajan Anbananthan
DOI: 10.1039/C2GC36040C
こちらもおすすめ
「邻羟基阿托伐他汀内酯标准品」に適用される法規ガイドelinesは何ですか?
CAS番号163217-74-1の「邻羟基阿托伐他汀内酯标准品」は、GHS分類では危険物に分類されず、主にREACH規則とFDA/EPAの管理対象となります。R...
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩の主な用途は何ですか?
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩は、医薬品や合成化学の研究に広く用いられます。また、特定の薬物の前...
トランス-4-メチルピロリジン-3-オール塩酸塩はどのように合成されますか?
トランス-4-メチルピロリジン-3-オール塩酸塩は、4-メチルピロリジンの塩酸塩化によって合成されます。一般的な合成方法では、4-メチルピロリジンを塩酸に加えて...
硫雜環丁烷-1,1-二氧化物は安全ですか?
硫雜環丁烷-1,1-二氧化物は安全ではありません。毒性は報告されていませんが、高温下で分解し、可燃性があるため、高圧ガスは注意が必要です。密閉した容器で保管し、...
9-ヒドロキシエリプチシネ塩酸塩はどのように合成されますか?
9-ヒドロキシエリプチシネ塩酸塩は、エリプチシネから塩酸を添加することで合成されます。選択性は高いですが、収率は約70%です。
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮の物理化学的性質は何ですか?
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮のCAS番号は5621-86-3です。この化合物は白色の結晶性粉末で、分子量は415.03で...
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪はどのように保存すればよいですか?
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪は、直射日光を避けて暗所に、室温(15-25℃)で保管し、密閉容器に入れることで安定性を保つことができます。
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンの主な用途は何ですか?
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンは、医薬品の合成、有機合成化学、および新材料の研究で使用され...
掲載誌
Physical Chemistry Chemical Physics

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.














![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://static.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)