X-ray structure analysis of trans-1,4-polybutadiene

Iwayanagi, Shigeo; Sakurai, I.; Sakurai, Tosio; Seto, Tsuneo

doi:10.1080/00222346808212447

Cited by 61 publications

(23 citation statements)

References 2 publications

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“…The crystal structures of the cis-tactic and trans-tactic polymers of butadiene and methylbutadiene have been characterized by various authors. [1][2][3][4][5][6][7][8][9][10] Only partial structural data have been reported on cis-and trans-1,4-poly(2,3-dimethyl-1,3-butadiene) [11][12][13][14] (PDMBD).…”

Section: Introductionmentioning

confidence: 99%

On the Crystal Structure of cis‐1,4‐Poly(2,3‐dimethyl‐1,3‐butadiene)

Pirozzi

Napolitano

Petraccone

et al. 2003

Macromol. Rapid Commun.

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Models for the crystal structure of cis‐1,4‐poly(2,3‐dimethyl‐1,3‐butadiene) are elucidated by the joint use of molecular mechanics and WAXS. The chain conformation can be predicted by using different sets of potential functions. A model of crystal structure calculated by molecular mechanics has been refined in order to find the best accordance with the experimental X‐ray powder spectra. Another model is proposed to explain a few minor discrepancies between the calculated and the experimental WAXS powder spectra.Portion of the chain of cis‐PDMBD, containing two monomer units with indications of the symmetry elements of the tci line repetition group, and of the bond and torsion angles of the backbone, which are independent variables.magnified imagePortion of the chain of cis‐PDMBD, containing two monomer units with indications of the symmetry elements of the tci line repetition group, and of the bond and torsion angles of the backbone, which are independent variables.

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Section: Introductionmentioning

confidence: 99%

On the Crystal Structure of cis‐1,4‐Poly(2,3‐dimethyl‐1,3‐butadiene)

Pirozzi

Napolitano

Petraccone

et al. 2003

Macromol. Rapid Commun.

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“…[1] Two crystalline forms are known to exist. [2,3] One stable below 76 8C, which belongs to monoclinic phase and has the unit cell dimensions of a = 0.863 nm, b = 0.911 nm, c = 0.483 nm, b = 114 8. Another form has hexagonal symmetry and its cell parameters are a = 0.495 nm, c = 0.466 nm, c = 120 8.…”

Section: Introductionmentioning

confidence: 99%

Crystal-To-Crystal Transition oftrans-1,4-Polybutadiene (TPBD)

Yang

Cai

Kong

et al. 2001

Macromol. Chem. Phys.

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“…The preferred conformation of TPDCB, as determined by X-ray diffraction by Chatani et al, [50] is monoclinic, similar to that of other trans-polybutadienes. [51][52][53] This X-ray structure, along with several assumed values for bond lengths, was used to obtain the structure of a single chain. As Petcavich and Coleman point out, since the monomer unit has C i symmetry, there is mutual exclusion between IR active (symmetry species A u ) and Raman active (symmetry species A g ) modes, which are assigned with the help of total energy decomposition.…”

Section: Spectroscopy and Physical Propertiesmentioning

confidence: 99%

Normal Coordinate Analysis for Polymer Systems: Capabilities and New Opportunities

Tuzun¹,

Noid

Sumpter

et al. 2002

Macromol. Theory Simul.

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Normal coordinate analysis is an important tool in studying the structure, dynamics, and physical properties of polymer systems. In this article the capabilities of normal coordinate analysis (NCA) are explored in some detail. The use of the eigenvalues and eigenvectors from NCA is catalogued for a wide variety of purposes: for assigning or interpreting polymer spectra, for structural determination, for constructing force fields, for computing heat capacity and other thermodynamic properties, and for computing other physical properties. Examples are given for crystals, melts, and amorphous systems. Also described are methods for characterizing the normal mode vectors that are especially useful for larger systems, in which a large amount of data must be analyzed or where visualization or animation fails. Finally, a recently developed method for eliminating negative eigenvalues in systems with tens of thousands of atoms, trajectory averaging, is presented. Also described are several advances in numerical linear algebra for speeding up the diagonalization phase and for computing physical properties without requiring full diagonalization of the Hessian matrix.

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X-ray structure analysis of trans-1,4-polybutadiene

Cited by 61 publications

References 2 publications

On the Crystal Structure of cis‐1,4‐Poly(2,3‐dimethyl‐1,3‐butadiene)

On the Crystal Structure of cis‐1,4‐Poly(2,3‐dimethyl‐1,3‐butadiene)

Crystal-To-Crystal Transition oftrans-1,4-Polybutadiene (TPBD)

Normal Coordinate Analysis for Polymer Systems: Capabilities and New Opportunities

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