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Conducting Polymer Actuator Mechanism Based on the Conformational Flexibility of Calix[4]arene
Author(s) -
Casanovas Jordi,
Zanuy David,
Alemán Carlos
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200503304
Subject(s) - polymer , deprotonation , molecule , molecular dynamics , mechanism (biology) , chemistry , flexibility (engineering) , electrostatics , actuator , materials science , computational chemistry , chemical physics , polymer chemistry , organic chemistry , ion , statistics , mathematics , philosophy , epistemology , electrical engineering , engineering
Contracted out : Quantum mechanical calculations and classical molecular dynamics simulations have been used to investigate the actuation mechanism of a substituted poly(calix[4]arene quaterthiophene). The results show that electrostatic repulsions between the charged atoms of the calix[4]arene scaffolds in the oxidized‐deprotonated species induce a drastic contraction of the electrochemically activated polymer molecules.