Vibrations and hydrogen bonding in porphycene

文献情報

出版日 2012-02-21

DOI 10.1039/C2CP24098J

インパクトファクター 3.676

著者

Sylwester Gawinkowski, Łukasz Walewski, Alexander Vdovin, Alkwin Slenczka, Stephane Rols, Mark R. Johnson, Jacek Waluk

原文を見る

要旨

Combined use of IR, Raman, neutron scattering and fluorescence measurements for porphycene isolated in helium nanodroplets, supersonic jet and cryogenic matrices, as well as for solid and liquid solutions, resulted in the assignments of almost all of 108 fundamental vibrations. The puzzling feature of porphycene is the apparent lack of the N–H stretching band in the IR spectrum, predicted to be the strongest of all bands by standard harmonic calculations. Theoretical modeling of the IR spectra, based on ab initio molecular dynamics simulations, reveals that the N–H stretching mode should appear as an extremely broad band in the 2250–3000 cm−1 region. Coupling of the N–H stretching vibration to other modes is discussed in the context of multidimensional character of intramolecular double hydrogen transfer in porphycene. The analysis can be generalized to other strongly hydrogen-bonded systems.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Vibrations and hydrogen bonding in porphycene

文献情報

おすすめジャーナル

関連文献

Gibbs solution of the van der Waals–Maxwell problem and universality of the liquid–gas coexistence curve

Ionization and excitation yields in liquid water due to the primary irradiation: Relationship of radiolysis with far UV-photolysis

Near-diffusion-controlled reactions of muonium in sub- and supercritical water

Kinetic, infrared, and X-ray absorption studies of adsorption, desorption, and reactions of thiophene on H-ZSM5 and Co/H-ZSM5

Solvation dynamics of Coumarin 490 in methanol and acetonitrile reverse micelles

The equation of state of hard-spherocylinder fluid mixtures

Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Degradation of naphthalenesulfonic acids by oxidation with ozone in aqueous phase

Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

Topological analysis of vapor–liquid equilibrium diagrams for distillation process design

こちらもおすすめ

アエポキシアビレーターONE酢酸エステルを含む廃棄物はどのように処理すべきですか？

4-ヒドロキシ但線を取り扱う際の実験室安全事項は何ですか？

4-(3-環戊基尿素)フェノールボロネートはどの業界で使用されていますか？

N~1~-[3-氯-5-(三氟甲基)-2-吡啶]-1,2-乙二胺の市場動向や研究トレンドはどうですか？

6-硝基苯并二氢吡喃-4-酮についての法規ガイドラインは何ですか？

5-(肼甲基)-2-甲基吡啶の主な用途は何ですか？

6-乙酰基-2(3H)-苯并噻唑酮は安全ですか？

3-メチル-6-(1-メチルヒドラジニル)ピリジジンはどの業界で使用されていますか？

tert-butyl 5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylateの物理化学的性質は何ですか？

3-塩素メチルフェニル-4,4,5,5-テトラメチル-1,3,2-ジオキソボロラノールは安全ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

(3R)-4-(4-Chlorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid

1-Bromo-4-(2,2,2-trifluoroethoxy)benzene

tert-butyl N-(5-methylpyrazin-2-yl)carbamate

Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, compd. with 1-pyrrolidineethanol (1:1)

2-Methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline

おすすめサプライヤー