Synthesis and Molecular Structure of Disulfane

1991 ◽  
Vol 46 (10) ◽  
pp. 1338-1342 ◽  
Author(s):  
Josef Hahn ◽  
Petra Schmidt ◽  
Klaus Reinartz ◽  
Jörg Behrend ◽  
Gisbert Winnewisser ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Trichloroacetic Acid ◽  
Microwave Spectroscopy ◽  
Stabilizing Agent ◽  
Rotary Evaporator ◽  
First Time

The synthesis and structure of disulfane are presented. Pure disulfane, H2S2, has been obtained by the cracking distillation of raw sulfane mixtures in a rotary evaporator, thus substituting the classical cracking column for the rotating flask of the evaporator. Pure, gaseous dideuterodisulfane could be generated by the solvolysis of bis(methyldiphenylsilyl)disulfane, (MePh2Si)2S2, with D2O in the presence of trichloroacetic acid as stabilizing agent. Partially deuterated disulfane has been prepared by H,D exchange between pure H2S2 and DCl. For the first time the molecular structure of HSSH has been determined based solely on microwave spectroscopy with the following parameters: r(SS) = 2.0564 A, r(SH) = 1.3421 A, dihedral angle γ = 90.34°, and <(SSH) = 97.88°.

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

Defining the molecular structure of teixobactin analogues and understanding their role in antibacterial activities

2017 ◽  
Vol 53 (12) ◽  
pp. 2016-2019 ◽  
Author(s):  
Anish Parmar ◽  
Stephen H. Prior ◽  
Abhishek Iyer ◽  
Charlotte S. Vincent ◽  
Dorien Van Lysebetten ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Antibacterial Activities ◽  
Key Residues ◽  
First Time

In this work, we have for the first time defined the molecular structure of seven teixobactin analogues through the variation of the d/l configuration of its key residues.

Chalkogenolat-Ionen und ihre Derivate, V Kristall- und Molekülstruktur von 2.8-Dimethyldibenzo [c.g] [1.2.5.6] tetrathiacyclooktadien, einem Oxidationsprodukt von 4-Methylbenzol-1.2-dithiol/Chalcogenolates and their Derivatives, V Crystal and Molecular Structure of 2.8-Dimethyldibenzo[c,g][1,2,5,6]tetrathiaocin, an Oxidation Product of 4-Methylbenzene-1,2-dithiol

1979 ◽  
Vol 34 (1) ◽  
pp. 48-51 ◽  
Author(s):  
Jürgen Kopf ◽  
Klaus von Deuten ◽  
Bahman Nakhdjavan ◽  
Günter Klar
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Oxidation Product ◽  
Crystal And Molecular Structure ◽  
X Ray ◽  
The Mean ◽  
Ray Methods ◽  
Anti Form

Abstract The structure of 2,8-dimethyldibenzo[c,g][1,2,5,6]tetrathiaocin (1b) has been determined by X-ray methods and discussed in connection with the preferred conformations of diaryl disulfides. The compound has the anti-form I. The SS-distance is 205.8 pm, the mean CSS-angle 104.1°, and the CSS/SSC-dihedral angle 111.1°.

2,5-Bis(3,7-dichloroquinolin-8-yl)-1,3,4-oxadiazole

2006 ◽  
Vol 62 (7) ◽  
pp. o2594-o2595 ◽  
Author(s):  
E Ye ◽  
Yong-Wei Zhang ◽  
Hui Wang ◽  
Yun-Yin Niu ◽  
Seik Weng Ng
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Triazole Ring ◽  
The Other ◽  
Central Ring ◽  
Steric Crowding

In the title molecular structure, C20H8Cl4N4O, the 1,3,4-triazole ring is twisted with an r.m.s. deviation of 0.0035 Å. One of the quinolinyl substituents makes a dihedral angle of 55.8 (1)° with respect to the central ring, while the other is rotated by 71.7 (1)°; these twists are necessary to relieve steric crowding.

3-Bromo-2-bromomethyl-1-phenylsulfonyl-1H-indole

2007 ◽  
Vol 63 (3) ◽  
pp. o1521-o1522
Author(s):  
P. Sakthivel ◽  
K. Sethusankar ◽  
P. Jai Sankar ◽  
P. S. Joseph
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Compound C ◽  
The Mean

The phenyl ring in the title compound, C15H11Br2NO2S, makes a dihedral angle of 81.8 (1)° with the mean plane of the indole system. The molecular structure is stabilized by C—H...O hydrogen bonds.

scholarly journals Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone

2018 ◽  
Vol 74 (12) ◽  
pp. 1800-1803
Author(s):  
S. Nagaraju ◽  
M. A. Sridhar ◽  
C.S. Pradeepa Kumara ◽  
M. P. Sadashiva ◽  
B. N. Lakshminarayana ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Triclinic Space Group ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
Layer Stacking

The title compound, C13H12O2S2, crystallizes in the triclinic space group P\overline{1}. The molecular structure is substantially twisted, with a dihedral angle of 43.70 (2)° between the 2-(methylsulfanyl)thiophene and 4-methoxyphenyl rings. In the crystal, molecules are linked through C—H...O interactions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in π–π interactions with a centroid–centroid separation of 3.760 (2) Å. The Hirshfeld surfaces were studied and the contributions of the various intermolecular interactions were quantified.

AN ANALYSIS OF THE THZ FREQUENCY SIGNATURES IN THE CELLULAR COMPONENTS OF BIOLOGICAL AGENTS

2007 ◽  
Vol 17 (02) ◽  
pp. 225-237 ◽  
Author(s):  
ALEXEI BYKHOVSKI ◽  
TATIANA GLOBUS ◽  
TATYANA KHROMOVA ◽  
BORIS GELMONT ◽  
DWIGHT WOOLARD
Keyword(s):  
Molecular Structure ◽  
Structural Similarity ◽  
Md Simulations ◽  
Detection Capability ◽  
Dna Structures ◽  
E Coli ◽  
Cellular Components ◽  
First Time ◽  
Insight Into ◽  
Specific Contribution

The development of an effective biological (bio) agent detection capability based upon terahertz (THz) frequency absorption spectra will require insight into how the constituent cellular components contribute to the overall THz signature. In this work, the specific contribution of ribonucleic acid (RNA) to THz spectra is analyzed in detail. Previously, it has only been possible to simulate partial fragments of the RNA (or DNA) structures due to the excessive computational demands. For the first time, the molecular structure of the entire transfer RNA (tRNA) molecule of E. coli was simulated and the associated THz signature was derived theoretically. The tRNA that binds amino acid tyrosine (tRNAtyr) was studied. Here, the molecular structure was optimized using the potential energy minimization and molecular dynamical (MD) simulations. Solvation effects (water molecules) were also included explicitly in the MD simulations. To verify that realistic molecular signatures were simulated, a parallel experimental study of tRNAs of E. coli was also conducted. Two very similar molecules, valine and tyrosine tRNA were investigated experimentally. Samples were prepared in the form of water solutions with the concentrations in the range 0.01-1 mg/ml. A strong correlation of the measured THz signatures associated with valine tRNA and tyrosine tRNA was observed. These findings are consistent with the structural similarity of the two tRNAs. The calculated THz signature of the tyrosine tRNA of E. coli reproduces many features of our measured spectra, and, therefore, provides valuable new insights into bio-agent detection.

ChemInform Abstract: THE MOLECULAR STRUCTURE OF NORBORNENE AS DETERMINED BY ELECTRON DIFFRACTION AND MICROWAVE SPECTROSCOPY

1977 ◽  
Vol 8 (52) ◽  
pp. no-no
Author(s):  
J. F. CHIANG ◽  
R. CHIANG ◽  
K. C. LU ◽  
E.-M. SUNG ◽  
M. D. HARMONY
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Microwave Spectroscopy

scholarly journals Crystal structure of 3,3′-biisoxazole-5,5′-bis(methylene) dinitrate (BIDN)

2017 ◽  
Vol 73 (4) ◽  
pp. 644-646 ◽  
Author(s):  
Rosario C. Sausa ◽  
Rose A. Pesce-Rodriguez ◽  
Leah A. Wingard ◽  
Pablo E. Guzmán ◽  
Jesse J. Sabatini
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Dihedral Angle ◽  
Inversion Center ◽  
Compound C ◽  
Centroid Distance ◽  
Alkyl Nitrate ◽  
Energetic Compound ◽  
Van Der Waals Contacts ◽  
Good Agreement

The molecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the molecule sits on an inversion center, thusZ′ = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the intermolecular interactions. Inversion-related rings are in close slip-stacked proximity, with an interplanar separation of 3.101 (3) Å [centroid–centroid distance = 3.701 (3) Å]. The measured and calculated densities are in good agreement (1.585versus1.610 Mg m−3).

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