The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases
Literature Information
Y. Berrueta Martínez, L. S. Rodríguez Pirani, M. F. Erben, C. G. Reuter, Y. V. Vishnevskiy, H. G. Stammler, N. W. Mitzel, C. O. Della Védova
The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments (XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl–C bond and the –SCN group, two conformations, gauche and anti, were found to coexist in the gas phase. The gauche conformer, with a dihedral angle φ(ClC–SC) = 71.8(4)°, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystal.
Related Literature
Visible-light-induced ATRP under high-pressure: synthesis of ultra-high-molecular-weight polymers
Krzysztof Matyjaszewski
DOI: 10.1039/D3CC04982E
A multi-cycle signal amplification-mediated single quantum dot nanosensor for PIWI-interacting RNA detection
Qi-qin Ge, Qian Han, Yun Han, Fei Ma, Chen-zhong Li, Chun-yang Zhang
DOI: 10.1039/D3CC05639B
MOF (UiO-66-NH2)@COF (TFP–TABQ) hybrids via on-surface condensation reactions for sustainable energy storage
Verónica Montes-García, Włodzimierz Czepa, Dawid Marcinkowski, Haijun Peng, Tomasz Chudziak, Adam Gorczyński, Wojciech Kukułka, Cataldo Valentini, Violetta Patroniak, Paolo Samorì
DOI: 10.1039/D3CC05187K
Hit optimization by dynamic combinatorial chemistry on Streptococcus pneumoniae energy-coupling factor transporter ECF-PanT
Hamza Ibrahim, Aleksei Tsarenko, Michael Backenköhler, Mostafa M. Hamed, Eleonora Diamanti, Dirk J. Slotboom
DOI: 10.1039/D3CC04738E
Phytic acid cross-linked and Hofmeister effect strengthened polyvinyl alcohol hydrogels for zinc ion storage
Haiou Wang, Yingqi Hu, Zhan Wang, Yingzhi Li, Weimin Yang, Hua Cheng, Zhouguang Lu
DOI: 10.1039/D3CC05008D
On surface synthesis of an eleven-ring sulfur-doped nonacene
Rafal Zuzak, Mariusz Krawiec, Szymon Godlewski
DOI: 10.1039/D3CC05486A
Artificial transmembrane potassium transporters: designs, functions, mechanisms and applications
Xiyu Yuan, Jie Shen, Huaqiang Zeng
DOI: 10.1039/D3CC04488B
Cation delocalization and photo-isomerization enhance the uncaging quantum yield of a photocleavable protecting group
Albert Marten Schulte, Lianne M. Smid, Georgios Alachouzos, Ben L. Feringa
DOI: 10.1039/D3CC05055F
Highly photoactive Ir(iii)–Pt(iv) heterometallic conjugates for anticancer therapy
Wangman Hu, Rongzhi Liu, Kai Zheng, Zhigang Wang
DOI: 10.1039/D3CC04938H
PhpC modulates G-quadruplex-RNA landscapes in human cells
Jérémie Mitteaux, Sandy Raevens, Zi Wang, Marc Pirrotta, Ibai E. Valverde, Robert H. E. Hudson, David Monchaud
DOI: 10.1039/D3CC05155B
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
Source Journal
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.










![1-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure 1-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure](https://static.chemtradehub.com/structs/603/60373-71-9-7dfb.webp)


![1,10-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide structure 1,10-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide structure](https://static.chemtradehub.com/structs/141/1412439-82-7-b9a9.webp)
