scholarly journals cis,trans,cis-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Barbara Sohr ◽  
Florian Glöcklhofer ◽  
Berthold Stöger ◽  
Matthias Weil ◽  
Johannes Fröhlich
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Molecular Conformation ◽  
The Other ◽  
Hydrogen Bonding Interaction ◽  
Asymmetric Unit ◽  
Bonding Interaction ◽  
Cyclobutane Ring ◽  
Cyclobutane Derivative

The title cyclobutane derivative, C36H40S4, formed serendipitously through a photochemically initiated [2 + 2] cycloaddition. The asymmetric unit contains half a molecule with the 2-(ethylsulfanyl)phenyl substituents in acisconfiguration, the other half of the molecule being generated by the application of a twofold rotation operation. The substituents in both halves of the molecules are in atransarrangement relative to each other. The cyclobutane ring shows angular and torsional strains, with C—C—C bond angles of 89.80 (8) and 88.40 (8)°, and an average absolute torsion angle of 14.28 (10)°. The angle of pucker in the ring is 20.27 (12)°. The Ccb—Ccb—Cbangles between the cyclobutane (cb) ring atoms and the attached benzene (b) ring atoms are widened and range from 115.19 (10) to 121.66 (10)°. A weak intramolecular C—H...S hydrogen-bonding interaction between one of the cyclobutane ring H atoms and the S atom may help to establish the molecular conformation. No specific intermolecular interactions are found.

scholarly journals Crystal structure of anhydrous poly[bis(μ2-sarcosinato-κ3O,N:O′)copper(II)]

2014 ◽  
Vol 70 (10) ◽  
pp. 207-209
Author(s):  
Ray J. Butcher ◽  
Greg Brewer ◽  
Matthew Zemba
Keyword(s):  
The Other ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Hydrogen Bonding Interaction ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Intermolecular Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Jahn Teller ◽  
Adjacent Molecule

The title compound, [Cu(C3H6NO2)2]n, is a bis-complex of the anion of sarcosine (N-methylglycine). The asymmetric unit consists of a copper(II) ion, located on a center of inversion, and one molecule of the uninegative sarcosinate anion. The copper(II) ion exhibits a typical Jahn–Teller distorted [4 + 2] coordination geometry. The four shorter equatorial bonds are to the nitrogen and carboxylate O atoms of two sarcosinate anions, and the longer axial bonds are to carboxylate O atoms of neighboring complexes. The overall structure is made up from two chains formed by these longer axial Cu—O bonds, one extending parallel to [011] and the other parallel to [0-11]. Each one-dimensional array is connected by the equatorial bridging moieties to the chains on either side, creating an extended two-dimensional framework parallel to (100). There is a single intermolecular hydrogen-bonding interaction within the sheets between the amino NH group and an O atom of an adjacent molecule.

scholarly journals Crystal structure of morpholin-4-ium cinnamate

2015 ◽  
Vol 71 (11) ◽  
pp. o850-o851 ◽  
Author(s):  
Graham Smith
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Cinnamic Acid ◽  
Torsion Angle ◽  
Chain Structure ◽  
Side Chain ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
A Chain

In the anhydrous salt formed from the reaction of morpholine with cinnamic acid, C4H10NO+·C9H7O2−, the acid side chain in thetrans-cinnamate anion is significantly rotated out of the benzene plane [C—C—C— C torsion angle = 158.54 (17)°]. In the crystal, one of the the aminium H atoms is involved in an asymmetric three-centre cation–anion N—H...(O,O′)R12(4) hydrogen-bonding interaction with the two carboxylate O-atom acceptors of the anion. The second aminium-H atom forms an inter-species N—H...Ocarboxylatehydrogen bond. The result of the hydrogen bonding is the formation of a chain structure extending along [100]. Chains are linked by C—H...O interactions, forming a supramolecular layer parallel to (01-1).

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

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