The molecular structure of selenium dibromide as determined by combined gas-phase electron diffraction–mass spectrometric experiments and quantum chemical calculations
文献信息
Sergey A. Shlykov, Anton V. Titov, Heinz Oberhammer, Nina I. Giricheva, Georgiy V. Girichev
The vapour over solid SeBr4 at 10 °C was investigated with a combined gas-phase electron diffraction/mass spectrometric (GED/MS) method. The composition of the vapour derived from the mass spectra (43% SeBr2, 56.7% Br2 and 0.3% Se2Br2) was in agreement with the composition obtained from the analysis of the simultaneously recorded GED intensities (41(3)% SeBr2, 59(3)% Br2). The GED study results in the following geometric parameters (rg, ∠g values with total uncertainties): Se–Br = 2.306(5) Å and Br–Se–Br = 101.6(6)°. Most quantum chemical approximations (B3LYP, MP2, CCSD and CCSD(T) with relativistic effective core potentials and cc-pVTZ as well as aug-cc-pVTZ basis sets for the outer shells) overestimate the Se–Br bond length by 0.01 to 0.03 Å. All methods reproduce the bond angle correctly, except for the B3LYP method. Gas phase vibrational frequencies estimated from experimental vibrational amplitudes agree well with those measured by Raman spectroscopy in acetonitrile solutions. All computational methods overestimate vibrational frequencies, especially that for the symmetric stretch vibration, by about or 8 to 13%.
期刊推荐

Helvetica Chimica Acta

Russian Chemical Reviews

Kinetics and Catalysis

Journal of Heterocyclic Chemistry

Organic Preparations and Procedures International

Proceedings of the National Academy of Sciences of the United States of America

Israel Journal of Chemistry

Journal of Medicinal Chemistry

Journal of Organometallic Chemistry

Pure and Applied Chemistry
相关文献
Organic metal chalcogenide-assisted metabolic molecular diagnosis of central precocious puberty
Dan Ouyang, Chuanzhe Wang, Chao Zhong, Juan Lin, Gang Xu, Guane Wang, Zian Lin
DOI: 10.1039/D3SC05633C
Atomically accurate site-specific ligand tailoring of highly acid- and alkali-resistant Ti(iv)-based metallamacrocycle for enhanced CO2 photoreduction
Yi-Qi Tian, Lin-Fang Dai, Wen-Lei Mu, Wei-Dong Yu, Jun Yan, Chao Liu
DOI: 10.1039/D3SC06046B
Plasmon-mediated dehydrogenation of the aromatic methyl group and benzyl radical formation
Govinda Ghimire, Alexander M. Mebel, Shuai Chang
DOI: 10.1039/D3SC05847F
Cobalt-catalyzed decarboxylative difluoroalkylation of nitrophenylacetic acid salts
Ebbin Joseph, Ian Smith, Jon A. Tunge
DOI: 10.1039/D3SC05583C
Improving the potential of paraCEST through magnetic-coupling induced line sharpening
Xin Guo, Jiesheng Hu, Meng Yu, Gyula Tircsó, Jun Tao
DOI: 10.1039/D3SC04770A
Supramolecular “baking powder”: a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds
Hatem M. Titi, Yong Teoh
DOI: 10.1039/D2SC04615F
A copper(ii) peptide helicate selectively cleaves DNA replication foci in mammalian cells
Ana Alcalde-Ordóñez, Natalia Barreiro-Piñeiro, Bríonna McGorman, Jacobo Gómez-González, David Bouzada, Francisco Rivadulla, M. Eugenio Vázquez, Andrew Kellett, José Martínez-Costas, Miguel Vázquez López
DOI: 10.1039/D3SC03303A
Effects of altered backbone composition on the folding kinetics and mechanism of an ultrafast-folding protein
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
DOI: 10.1039/D3SC03976E
Photoredox-catalyzed stereo- and regioselective vicinal fluorosulfonyl-borylation of unsaturated hydrocarbons
Heyin Li, Mengjun Huang, Zhenlei Zou, Zhen Wang, Yifan Li, Chao Sun, Wangzhe Chen, Yi Pan, Weigang Zhang, Yi Wang
DOI: 10.1039/D3SC03101B
您可能还喜欢
5-氯咪唑并[1,2-c]嘧啶(CAS号:1208086-02-5)适用哪些法规指南?
5-氯咪唑并[1,2-c]嘧啶需遵循多项法规指南,包括但不限于GHS(全球化学品统一分类和标签制度),用于危险品的分类和标签。此外,根据其用途,还需遵循REAC...
3-磺丙基十六烷基二甲基铵(CAS号:2281-11-0)应用于哪些行业?
3-磺丙基十六烷基二甲基铵广泛应用于医药、聚合物、传感器和半导体等领域。在医药行业,它作为乳化剂和稳定剂用于制备药物制剂;在聚合物行业中,作为增塑剂和抗静电剂;...
(R)-1-苄氧羰基-2-苄基哌嗪盐酸(CAS号:1217753-37-1)应用于哪些行业?
(R)-1-苄氧羰基-2-苄基哌嗪盐酸主要应用于医药、有机合成等行业。它作为药物合成中的中间体,具有重要的应用价值。此外,该化合物还可用于聚合物合成、传感器制造...
什么是Benzo[c][1,2,5]thiadiazole-5,6-dithiol(CAS号:127498-45-7)?
Benzo[c][1,2,5]thiadiazole-5,6-二硫醇是一种含硫的有机化合物,具有独特的化学结构。该化合物的分子式为C8H5NOS4,分子量为22...
处理(5-氯-2-甲基吲哚-3)-乙酸(CAS号:19017-52-8)时应注意哪些实验室安全事项?
处理(5-氯-2-甲基吲哚-3)-乙酸时应佩戴防护眼镜和手套,保护皮肤和眼睛。通风橱应开启以确保良好的通风。如果不慎接触皮肤或眼睛,应立即用大量清水冲洗并寻求医...
在合成中是否有生物素亚砜(CAS号:3376-83-8)的替代品?
在合成中,生物素亚砜的替代品包括生物素、生物素硫代半缩醛等。生物素硫代半缩醛作为生物素的衍生物,具有相似的化学性质,但在某些反应中可能表现出不同的行为。选择替代...
在合成中是否有(4-氟四氢-2H-吡喃-4-基)甲醇(CAS号:883442-46-4)的替代品?
在合成过程中,可以考虑使用含有类似结构的化合物作为替代品,例如4-氟-2-羟基-1,3-二氧戊环或其他含有相应氟原子的四氢呋喃衍生物。这些化合物在化学性质上与目...
2,3-二氢吡咯并[1,2-C]嘧啶-1,4-二酮(CAS号:223432-94-8)安全吗?
2,3-二氢吡咯并[1,2-C]嘧啶-1,4-二酮在处理时需要适当的安全措施。它属于一般化学品,虽然相对稳定,但在高温或强酸强碱条件下可能分解或发生化学反应。建...
如何储存反式-3-庚烯(CAS号:14686-14-7)?
反式-3-庚烯应储存在阴凉、通风良好的地方,避免阳光直射和高温。储存容器应密封,放置在温度不超过25℃的环境中,并远离火源和热源。建议使用耐腐蚀的容器,并确保良...
1-乙酰基-1H-吲哚-6-甲腈(CAS号:1017791-09-1)安全吗?
1-乙酰基-1H-吲哚-6-甲腈的毒性较低,但在操作时仍需谨慎。使用时应避免吸入其粉尘或烟雾,避免皮肤接触,佩戴防护眼镜和手套。
来源期刊
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.
![[3-Fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid structure [3-Fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/850/850589-55-8-a8ed.webp)
![Potassium trifluoro[(2-methoxyethoxy)methyl]borate(1-) structure Potassium trifluoro[(2-methoxyethoxy)methyl]borate(1-) structure](https://cnstatic.chemtradehub.com/structs/910/910251-13-7-2d3a.webp)


