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Title of Journal: Theor Chem Account

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1002/chin.201011225

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1432-2234

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Quantum chemical study of redoxswitchable second

Authors: W Guan C G Liu P Song G C Yang Z M Su
Publish Date: 2009/02/13
Volume: 122, Issue: 5-6, Pages: 265-273
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Abstract

To analyze the effect of redox state changes on the secondorder nonlinear optical NLO responses of organoimidofunctionalized Keggintype heteropolyanions the excitation properties and static secondorder polarizabilities of fully oxidized state the first and second reduced states were calculated by means of the timedependent density functional theory TDDFT method combined with the sumoverstates SOS formalism The incorporation of extra electrons causes significant enhancement in the secondorder NLO activity The reduced complexes show more than three times the efficiency of fully oxidized state Moreover the NLO activities for PW11ReVNPh system can also be modified by controlling the spin multiplicity The high spin state 3 3 has twice larger β vec value than the low spin state 1 3 The characteristic of the chargetransfer transition corresponding to the dominant contributions to the β vec values indicates that metalcentered redox processes influence the intramolecular donor or acceptor character which accordingly leads to the variations in the computed β values Owing to the reversible and manipulable redox processes these kinds of the POMbased hybrid complexes could comprise a promising family of threestate redoxswitchable molecular device combining chromic magnetic and NLO outputThe authors gratefully acknowledge the financial support from the National Natural Science Foundation of China Project No 20573016 the Program for Changjiang Scholars and Innovative Research Team in University IRT0714 the Training Fund of NENU’s Scientific Innovation Project NENUSTC08005 and Science Foundation for Young Teachers of Northeast Normal University 20090307 We also thank Dr YHK for computational support

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