Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism

文献情報

出版日 2017-09-27

DOI 10.1039/C7CP05358D

インパクトファクター 3.676

著者

Guglielmo Monaco, Francesco Aquino, Riccardo Zanasi, Wouter Herrebout, Patrick Bultinck, Antonio Massa

原文を見る

要旨

Vibrational absorption and vibrational circular dichroism spectra (VA and VCD) have been recorded for two hybrid isoindolinone-phtalide stereoisomers dissolved in CDCl3. Density-functional calculations have been performed to determine their absolute configuration. A comparison of calculated and measured values has been made using several goodness-of-fit indicators, and also introducing a model-averaging technique, taking into account the variation of calculated spectra with the details of the computational method. The model-averaging technique, preliminarily tested on two VCD spectra already assigned to two diastereomers of tadalafil, gives higher credibility to the ab initio calculations, and should be useful for other molecules with high flexibility and/or more than one stereogenic center.

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.

Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism

文献情報

おすすめジャーナル

関連文献

Improved enantioselectivity in thiol–ene photopolymerization of sulphur-containing polymers with circularly polarized luminescence

Introducing a 1,1-diphenylethylene analogue for vinylpyridine: anionic copolymerisation of 3-(1-phenylvinyl)pyridine (m-PyPE)

Engineering of pH-triggered nanoplatforms based on novel poly(2-methyl-2-oxazoline)-b-poly[2-(diisopropylamino)ethyl methacrylate] diblock copolymers with tunable morphologies for biomedical applications

Oxygen tolerant, photoinduced controlled radical polymerization approach for the synthesis of giant amphiphiles

Front cover

Composition processing property relationship of vitrimers Based on polyethyleneimine

Contents list

Mediating covalent crosslinking of single-chain nanoparticles through solvophobicity in organic solvents

RAFT polymerisation of trifluoroethylene: the importance of understanding reverse additions

Construction of biodegradable core cross-linked nanoparticles from near infrared dyes encoded in polyprodrug amphiphiles and investigation of their synergistic anticancer activity

こちらもおすすめ

噻奈普汀乙酯の物理化学的性質は何ですか？

アミピシリン不純物Fとは何ですか？

イリジウム(I)ヘキサフルオロフォスファートの代替品はありますか？

含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物はどのように処理すべきですか？

2-甲基辛-1-醇を取り扱う際の実験室安全事項は何ですか？

高氯酸钪の代替品はありますか？

3α-アセトキノイドコレステロールエステルはどのように保存すればよいですか？

2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸の主な用途は何ですか？

(2S,3R)-2-氨基-3-甲基丁二酸はどのように合成されますか？

1-Benzyl-2-phenyl-1H-imidazoleはどのように保存すればよいですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

N-(4-Chlorophenyl)-3-oxobutanamide

Allylphosphonic dichloride

[4-(Hydroxymethyl)phenyl](phenyl)methanone

(1,5-Cyclooctadiene)-η5-indenyl)iridium(I)

L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI)

おすすめサプライヤー