Unexpected chalcogen bonds in tetravalent sulfur compounds
文献信息
Antonio Franconetti, David Quiñonero, Antonio Frontera, Giuseppe Resnati
In this manuscript we have combined a CSD (Cambridge Structural Database) analysis with theoretical calculations (RI-MP2/def2-TZVP level of theory) to study the importance of polarizability in chalcogen bonding interactions. It is well known that chalcogen bonds are stronger for less electronegative chalcogen atoms, i.e., S < Se < Te, and in the presence of electron-withdrawing substituents at the chalcogen. Herein, we report experimental and theoretical evidence (RI-MP2/def2-TZVP) that the chalcogen bond acceptor (Lewis base) has a preference in some cases for the σ-hole that is opposite to the more polarizable group instead of the more electron withdrawing one, as confirmed by Natural Bond Orbital (NBO) and Bader's theory of “atoms-in-molecules” computational tools.
期刊推荐

Journal of Asian Natural Products Research

Cellulose

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry

Polycyclic Aromatic Compounds

Heteroatom Chemistry

Bioorganic & Medicinal Chemistry Letters

Journal of Chemical Sciences

Critical Reviews in Solid State and Materials Sciences

Main Group Chemistry
相关文献
Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination
Dhananjay Dey, Subhrajyoti Bhandary, Sajesh P. Thomas, Mark A. Spackman, Deepak Chopra
DOI: 10.1039/C6CP05917A
Dynamic nuclear polarisation by thermal mixing: quantum theory and macroscopic simulations
Alexander Karabanov, Grzegorz Kwiatkowski, Carlo U. Perotto, Daniel Wiśniewski, Jonathan McMaster, Walter Köckenberger
DOI: 10.1039/C6CP04345C
Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination
Rémi Pétuya, Fabio Busnengo
DOI: 10.1039/C6CP06222A
Time-gated luminescence bioimaging with new luminescent nanocolloids based on [Mo6I8(C2F5COO)6]2− metal atom clusters
Chrystelle Neaime, Maria Amela-Cortes, Yann Molard, Stéphane Cordier, Benjamin Dierre, Michel Mortier, Toshiaki Takei, Kohsei Takahashi, Hajime Haneda, Marc Verelst, Séverine Lechevallier
DOI: 10.1039/C6CP05290H
Carbonate based ionic liquid synthesis (CBILS®): thermodynamic analysis
Roland S. Kalb, Elena N. Stepurko
DOI: 10.1039/C6CP06594E
Ionic liquid induced G-quadruplex formation and stabilization: spectroscopic and simulation studies
Sagar Satpathi, Mandar Kulkarni, Arnab Mukherjee, Partha Hazra
DOI: 10.1039/C6CP05732B
Sustainable one-pot integration of ZnO nanoparticles into carbon spheres: manipulation of the morphological, optical and electrochemical properties
Greta Patrinoiu, Jose M. Calderon-Moreno, Ruxandra Birjega, Daniela C. Culita, Simona Somacescu, Adina M. Musuc, Tanta Spataru, Oana Carp
DOI: 10.1039/C6CP05911B
Photocatalytic oxidation of methane over SrCO3 decorated SrTiO3 nanocatalysts via a synergistic effect
Xiaoyang Pan, Zhiguo Yi
DOI: 10.1039/C6CP04604E
Towards understanding the unusual photoluminescence intensity variation of ultrasmall colloidal PbS quantum dots with the formation of a thin CdS shell
Fuqiang Ren, Sarah A. Lindley, Haiguang Zhao, Long Tan, Belete Atomsa Gonfa, Ying-Chih Pu, Fan Yang, Xinyu Liu, François Vidal, Jin Z. Zhang, Dongling Ma
DOI: 10.1039/C6CP05786A
Ionic liquids as modulators of physicochemical properties and nanostructures of sodium dodecyl sulfate in aqueous solutions and potential application in pesticide microemulsions
Jing Li, Tengfei Fan, Yong Xu, Xuemin Wu
DOI: 10.1039/C6CP04722J
您可能还喜欢
十二烷基磺酸钠(CAS号:2386-53-0)的主要用途是什么?
十二烷基磺酸钠主要用作表面活性剂,广泛应用于洗涤剂、肥皂、化妆品和工业清洁产品中。它能有效去除油脂和污垢,常用于制造洗发水、沐浴露、洗衣粉和金属清洗剂。此外,它...
5-羟基异喹啉(CAS号:2439-04-5)适用哪些法规指南?
5-羟基异喹啉作为化学品,主要适用的法规包括GHS全球化学品统一分类和标签制度,REACH法规等。GHS将5-羟基异喹啉分类为皮肤腐蚀/刺激类别2,严重眼损伤/...
在合成中是否有FIDAS-5 | Wnt(CAS号:1391934-98-7)的替代品?
合成中可以考虑使用类似结构的化合物,如4-[(E)-2-(2-氯-6-氟苯基)乙烯基]-N-甲基苯胺的类似物或衍生物作为替代品。这类化合物可能具有相似的生物活性...
(R)-tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate(CAS号:1370600-56-8)通常如何合成?
该化合物通常通过如下步骤合成:首先,将4-溴-1H-咪唑与对甲苯磺酸在乙酸乙酯中反应,得到中间体5-溴-1H-咪唑-2-甲酸乙酯。然后,该中间体与2-甲基-2-...
处理4-(吡咯烷-1-基)环己酮(CAS号:10421-18-8)时应注意哪些实验室安全事项?
处理4-(吡咯烷-1-基)环己酮时,应佩戴手套、护目镜和实验室外套,以防止直接接触或吸入。在通风橱中操作,确保良好的通风条件。一旦发生泄漏,应立即清理并使用适当...
如何处理含有异麦芽糖醇(CAS号:534-73-6)的废料?
含有异麦芽糖醇的废液应首先进行分类收集,避免与其他化学品混合。对于小规模的废液,可以通过焚烧或加入特定的化学试剂进行无害化处理。对于大规模的废液,建议联系专业的...
7-甲基壬酸(CAS号:41653-89-8)的主要用途是什么?
7-甲基壬酸主要用于有机合成领域,作为合成其他化合物的原料。此外,它还可能作为一种中间体用于药品制造和香料合成,但具体用途需要根据其具体的化学结构和反应特性来确...
N-甲氧基-N-甲基甲基吡啶羧酰胺(CAS号:148493-07-6)应用于哪些行业?
N-甲氧基-N-甲基甲基吡啶羧酰胺在医药领域有一定的应用,作为一种潜在的药物前体或中间体。此外,该化合物也可能应用于聚合物改性剂、传感器材料等。由于其独特的化学...
什么是惕各酸香叶酯(CAS号:7785-33-3)?
惕各酸香叶酯是一种化合物,化学名称为(2E)-3,7-二甲基-2,6-辛二烯-1-基(2E)-2-甲基-2-丁烯酸酯。它是一种具有香叶香气的化合物,分子式为C1...
1-环丁基哌嗪(CAS号:132800-13-6)安全吗?
1-环丁基哌嗪在适当的操作条件下是相对安全的,但如遇明火或高热会释放有毒气体。操作时应佩戴防护眼镜和手套,避免吸入或接触皮肤、眼睛。
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.




