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Titanyl-phthalocyanines catalytic ability towards oxygen reduction isdemonstrated in experimental literature. Our recent theoretical simulationsrevealed electronic structure origin of catalytic ability in peripherally andaxially substituted triplet and singlet titanyl-phthalocyanines. However, theorigin of high electron transfer ability to spontaneously reduce peroxide inchlorine substituted singlet complex and triplet state Ti(II)Pc complexesremain elusive. Thus, we performed density functional theory calculations tostudy Ti(IV)Pc and their tailored peripheral substituted complexes asrepresentative compounds of titanyl-phthalocyanines for charge mobilities,reorganization energies and electronic couplings. In addition,oxo(phthalocyaninato)titanium(IV) (TiOPc) convex and concave compounds wereinvestigated to benchmark the method. Based on the results, Reorganizationenergies of triplet state Ti(II)Pc and their tailored peripheral substitutedcomplexes are compared with Ti(IV)Pc singlet complexes in order to understandthe charge mobility. Chlorine substituted complex demonstrates higher electronhopping rate due to higher electronic coupling in comparison to other halogens.Similarly, weak electron-donating methyl group increases the electron transportrate. Moreover, halogen substituted Ti(II)Pc complexes elucidate lowerreorganization energies. The lowest reorganization energy is predicted forchlorine substituted Ti(II)Pc complex, which is 0.09 eV. Therefore, higherelectronic coupling and lower reorganization energies can be considered as theorigin of higher electron transfer ability of these complexes. Furthermore,increase electron hopping rate due to weak electron-donating substituentsprovide a method to produce efficient n-channel organic field-effecttransistors with higher electron mobility.

A density functional theory investigation of charge mobility in titanyl-phthalocyanines and their tailored peripherally substituted complexes