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Effect of donor acceptor substitution position on the electrical responsive properties of azulene system: a computational study
Published in Molecular Physics, 2019
Rakesh Maity, Debkumar Mandal, Ajay Misra
Azulene is a fused bicyclic system consisting of a seven-membered tropylium cation and cyclopentadienyl anion ring. Now the substitution of electron withdrawing NO2 group and electron donating of NMe2 group to the seven- and five-membered ring of azulene makes it more polar. This results a greater charge transfer contribution of βCT to βav in case of AZ-7, AZ-8 & AZ-9. On the other hand the position of NMe2 at the 1-position of five-membered ring results less charge transfer character and hence lesser contribution of βCT to βav in case of AZ-1, AZ-2 and AZ-3.