Electronic Structure Calculations on Helical Conducting Polymers

Ripoll, Juan D.; Serna, Andrei; Guerra, Doris; Restrepo, Albeiro

doi:10.1021/jp1077642

Cited by 12 publications

(13 citation statements)

References 37 publications

(52 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…If this is indeed the case, the difference between N in and N out will be even higher. The obtained value of R c (16.3 Å) is in fair agreement with the radius calculated for polythiophenes using density functional theory 30 (7.7 Å). It should be noted that the bigger radius of the helix in our case can be explained by the presence of bulky benzothiadiazole and thienothiophene groups in the backbone.…”

Section: Polymer Microstructuresupporting

confidence: 85%

Tailoring the microstructure and charge transport in conjugated polymers by alkyl side-chain engineering

et al. 2016

View full text Add to dashboard Cite

show abstract

Section: Polymer Microstructuresupporting

confidence: 85%

Tailoring the microstructure and charge transport in conjugated polymers by alkyl side-chain engineering

et al. 2016

View full text Add to dashboard Cite

show abstract

“…13,14 To date, computational investigations have mainly focused on primary structures of polymers, [15][16][17][18][19][20][21][22] while studies on higher order structures like helices are scarce. [23][24][25][26][27] Helical conjugated polymers are of immense interest as the understanding of their structural and stereochemical aspects paves ways to control and design the architecture of devices, in addition to gain more knowledge about naturally occurring helices. The fact that these types of systems have extra stabilization coming from non-covalent interactions, either between adjacent turns in an intramolecular helix or between chains in an intermolecular helical aggregate, in conjunction with the inherent extended p-conjugation has generated a lot of interest in this area of research.…”

Section: Introductionmentioning

confidence: 99%

Structure and optoelectronic properties of helical pyridine–furan, pyridine–pyrrole and pyridine–thiophene oligomers

Sahu

Gupta

Gaur

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Density functional theory based calculations have been carried out to systematically investigate the structural and optoelectronic properties of pyridine-furan, pyridine-pyrrole and pyridine-thiophene oligomers. Comparison of results obtained at B3LYP/6-31G(d) and B3LYP-D3/6-31G(d) levels of theories reveals that the inclusion of dispersion correction with the B3LYP functional has a major impact on ground state structures and stabilities of the most stable conformers, which are helical for our studied systems. Calculation of stabilization energies, gained due to non-bonding interaction between adjacent helical turns, shows that stabilities of helical oligomers increase with an increase in the chain length. Ground state dipole moment values of these helical oligomers fluctuate between a certain range and these values depend on the number of repeating units (n) and the number of repeating units needed to complete one helical turn (u) of a helix. To obtain vertical excitation energies, oscillator strengths and absorption spectra of each oligomer, time dependent density functional theory single point calculations were carried out at the B3LYP-D3/6-31G(d) level using optimized geometries obtained at the same level. The absorption spectrum of a helical oligomer is composed of multiple electronic transitions having significant oscillator strengths and the transition with the largest oscillator strength is blue shifted with an increase in the size of the oligomer. Furthermore, for the most important electronic transition (S0→ Sm) of oligomers with n > u, m increases with increasing n. For these helices, excitations involving molecular orbitals other than frontier molecular orbitals significantly contribute to major electronic transitions.

show abstract

“…We suggest that multiple helical coils assemble to form the nanodots and nanorods in this study. The formation of helical coil aggregates has been observed in the systems of polythiophene derivatives . It is important to note that the self‐assembling of rr ‐P3OT in a random fashion will lead to the formation of nanoparticles as detected in the system of pure PRD.…”

Section: Resultsmentioning

confidence: 95%

Conformational change, intrachain aggregation and photophysical properties of regioregular poly(3‐octylthiophene) in alkanes

Potai

Kamphan

Traiphol

2013

J Polym Sci B Polym Phys

View full text Add to dashboard Cite

ABSTACT: This study explores the role of segmental solubility of regioregular poly(3-octylthiophene) (rr-P3OT) on chain organization and its photophysical properties. In good solvent chlorobenzene (CRB), rr-P3OT chain adopts an extended conformation, allowing long conjugation length of p-electrons. Cyclohexane is a good solvent for octyl side chain but a poor solvent for the thiophene backbone. The selective segmental interactions of rr-P3OT with this solvent induce conformational change of the polymer. Addition of cyclohexane into the CRB solution leads to chain coiling, which in turn causes significant decrease of the conjugation length. Absorption and photoluminescence spectra of the rr-P3OT in cyclohexane exhibit a blueshift of about 16 nm compared to those of the CRB solution. The change of chain conformation is also detectable by monitoring the variation of quantum yield upon increasing cyclohexane ratio. The quantum yield drops from 0.17 6 0.01 to 0.11 6 0.01 when the extended rr-P3OT chain transforms into coiled conformation. Hexane is a nonsolvent for rr-P3OT due to its relatively low solubility parameter. The addition of hexane into rr-P3OT solution in cyclohexane forces dense packing of thiophene rings within the coiled chain. An intrachain aggregation occurs in this system, leading to the appearance of three distinct redshift peaks in absorption spectra and the drastic drop of quantum yield. Correlation between the growth of redshift peaks and the decrease of quantum yield is clearly observed. FIGURE 8 AFM topography images of rr-P3OT on silicon wafer prepared by drop casting from 0.05 mg mL 21 solution in (a) mixed cyclohexane/hexane (60:40 v/v %) and (b) mixed cyclohexane/hexane (40:60 v/v %).

show abstract

Electronic Structure Calculations on Helical Conducting Polymers

Cited by 12 publications

References 37 publications

Tailoring the microstructure and charge transport in conjugated polymers by alkyl side-chain engineering

Tailoring the microstructure and charge transport in conjugated polymers by alkyl side-chain engineering

Structure and optoelectronic properties of helical pyridine–furan, pyridine–pyrrole and pyridine–thiophene oligomers

Conformational change, intrachain aggregation and photophysical properties of regioregular poly(3‐octylthiophene) in alkanes

Contact Info

Product

Resources

About