The rotational spectrum of chlorine trifluoride, ClF3. Centrifugal distortion analysis, Cl nuclear magnetic shielding tensor, structure, and the harmonic force field
文献情報
The rotational spectrum of the T-shaped ClF3 was recorded for both 35Cl and 37Cl isotopomers in selected regions between 66 and 581 GHz. The observation of transitions involving J and Ka quantum numbers of up to 82 and 27, respectively, permitted the first centrifugal distortion analysis for this molecule. The quartic distortion constants were used together with data for the fundamental vibrations to derive harmonic force constants which were also calculated by means of ab initio methods. The harmonic force field and the rotational constants were employed to obtain ground state average (rz) structural parameters and to estimate the equilibrium structure (re). Most of the rotational transitions showed resolved hyperfine splitting due to the 35Cl or 37Cl nucleus yielding, under consideration of previous data, accurate quadrupole coupling constants and, for the first time, nuclear spin–rotation coupling constants. While the former have been interpreted in terms of ionic bonding of the two different ClF bonds comparable to that in the ClF molecule, the latter were used to calculate nuclear magnetic shielding tensors.
関連文献
Rhodium-catalysed cyclisation reaction of allenynes with arylboronic acids
Tomoya Miura, Keita Ueda, Yusuke Takahashi, Masahiro Murakami
DOI: 10.1039/B810665G
A metallopolymer case-history: polymer, ring or ligand reaction?
Edwin C. Constable, Kate Harris, Catherine E. Housecroft, Markus Neuburger, Silvia Schaffner
DOI: 10.1039/B811204E
Water electrolysis: an excellent approach for the removal of water from ionic liquids
Md. Mominul Islam, Takeyoshi Okajima, Shimpei Kojima, Takeo Ohsaka
DOI: 10.1039/B811174J
Enantioselective synthesis of cyclopropylcarboxamides using s-BuLi–sparteine-mediated metallation
Stephanie Lauru, Nigel S. Simpkins, David Gethin, Claire Wilson
DOI: 10.1039/B810441G
A total loss of innocence: double ortho-metallation of bis(triphenylphosphano)iminium cation, [N(PPh3)2]+, by tris(η-naphthalene)tantalate(1−)‡
Victor J. Sussman, John E. Ellis
DOI: 10.1039/B811320C
A facile approach to fabricate functional 3D macroscopic silica microtube networks using N,N′-methylenediacrylamide organogel as template
Yu Xia, Yu Wang, Kai Chen, Liming Tang
DOI: 10.1039/B811412A
Complete oxidation of acetaldehyde and toluene over a Pd/WO3 photocatalyst under fluorescent- or visible-light irradiation
Takeo Arai, Masatoshi Yanagida, Hideki Sugihara, Kazuhiro Sayama
DOI: 10.1039/B811657A
Stacking of double bonds for photochemical [2+2] cycloaddition reactions in the solid state
Mangayarkarasi Nagarathinam, Abdul Malik Puthan Peedikakkal, Jagadese J. Vittal
DOI: 10.1039/B809136F
One-pot solvothermal synthesis of FePt/Fe3O4 core–shell nanoparticles
Chih-Wei Lai, Yu-Hsiu Wang, Borade Prajakta Uttam, Yu-Chun Chen, Chien-Liang Liu, Hon-Man Liu, Chun-Yen Chen, Pi-Tai Chou
DOI: 10.1039/B810965F
Covalent double level dynamic combinatorial libraries: selectively addressable exchange processes
A. Gastón Orrillo, Andrea M. Escalante, Ricardo L. E. Furlan
DOI: 10.1039/B808565J
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
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.














