Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
文献信息
Cristina Puzzarini, Vincenzo Barone
The molecular structure, vibrational frequencies, and hyperfine couplings of F2CN and F2BO have been computed at the coupled cluster level in conjunction with hierarchical series of correlation consistent basis sets. For geometrical and hyperfine parameters, extrapolation to the complete basis set limit and inclusion of core correlation effects have been considered. While a remarkable agreement with most of vibrational frequencies supports the reliability of the computational approach followed, experimental geometries cannot be used for validation purposes due to their limited accuracy. In view of previous experience with related radicals, the computed hyperfine coupling constants as well as molecular structures are expected to be very reliable and accurate.
相关文献
A universal orthogonal imaging platform for living-cell RNA detection using fluorogenic RNA aptamers
Peng Yin, Mingmin Ge, Shiyi Xie, Li Zhang, Shi Kuang, Zhou Nie
DOI: 10.1039/D3SC04957D
Using waste to treat waste: facile synthesis of hollow carbon nanospheres from lignin for water decontamination
Xiang Liu, Zixuan Hao, Chen Fang, Kun Pang, Jiaying Yan, Yingping Huang, Di Huang
DOI: 10.1039/D3SC05275C
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
An orbitally adapted push–pull template for N2 activation and reduction to diazene-diide
David Specklin, Marie-Christine Boegli, Anaïs Coffinet, Léon Escomel, Laure Vendier, Mary Grellier, Antoine Simonneau
DOI: 10.1039/D3SC04390H
Boosting the interfacial dynamics and thermodynamics in polyanion cathode by carbon dots for ultrafast-charging sodium ion batteries
Yujin Li, Yu Mei, Roya Momen, Bai Song, Yujie Huang, Xue Zhong, Hanrui Ding, Wentao Deng, Guoqiang Zou, Hongshuai Hou, Xiaobo Ji
DOI: 10.1039/D3SC05593K
Hydrogen spillover enhances alkaline hydrogen electrocatalysis on interface-rich metallic Pt-supported MoO3
DOI: 10.1039/D3SC04126C
Convergent synthesis of thiodiazole dioxides from simple ketones and amines through an unusual nitrogen-migration mechanism
Kunlayanee Punjajom, Paul P. Sinclair, Ishika Saha, Mark Seierstad, Michael K. Ameriks, Pablo García-Reynaga, Terry P. Lebold, Richmond Sarpong
DOI: 10.1039/D3SC04478E
Understanding divergent substrate stereoselectivity in the isothiourea-catalysed conjugate addition of cyclic α-substituted β-ketoesters to α,β-unsaturated aryl esters
Alister S. Goodfellow, Kevin Kasten, Zhuan Duan, Tengfei Kang, David B. Cordes, Aidan P. McKay, Michael Bühl, Andrew D. Smith
DOI: 10.1039/D3SC05470E
13Ccarbene nuclear magnetic resonance chemical shift analysis confirms CeIVC double bonding in cerium(iv)–diphosphonioalkylidene complexes
Cameron F. Baker, John A. Seed, Ralph W. Adams, Daniel Lee, Stephen T. Liddle
DOI: 10.1039/D3SC04449A
A recombinant approach for stapled peptide discovery yields inhibitors of the RAD51 recombinase
Pedro Zuazua-Villar, Oliwia Koczy, Andrew J. Counsell, Stephen J. Walsh, Naomi S. Robertson, David R. Spring, Jessica A. Downs, Marko Hyvönen
DOI: 10.1039/D3SC03331G
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.














