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Paper
Title

Ultrafast Luminescence Decay and Intersystem Crossings in rhenium (I) complexes: DFT Method

Year: 1397
COI: ISPTC21_203
Language: EnglishView: 227
نسخه کامل این Paper ارائه نشده است و در دسترس نمی باشد

Authors

Zahra YazdanpanahFard - Chemistry, Department, Payame Noor University, ۱۹۳۹۵-۴۶۹۷ Tehran, I.R., Iran
Mohsen Oftadeh - Chemistry, Department, Payame Noor University, ۱۹۳۹۵-۴۶۹۷ Tehran, I.R., Iran

Abstract:

The interpretation of ultrafast intersystem crossing (ISC) processes in transition of metalcomplexes through the destruction of femtosecond luminescence, which is a challenging issue inquantum chemistry, is presented. To understand this photophysical phenomenon, explicitconsideration of the spin orbitcoupling (SOC) is necessary. So far little studies have been done,and especially on heavy metal compounds with heavy elements such as Rhenium [1].Fac-[Re(Br(CO)3(N^N)] complexes, a new series of chromophoric ligands based upon thefused imidazo[4,5-f]-1,10-phenanthroline core that are functionalised with different substitutedaryl groups [2] were used. These type complexes are often ascribed to metal-to-ligand chargetransfer (MLCT) excited states. Such complexes have found application in the design ofchemosensors and cell imaging agents [3].The optimization of S1, S2, S3, T1, T2, T3, T4 excited states, as well as the absorptionwavelength and oscillator strength was done using the TD-DFT method, with the triple-ξ base setin the Gaussian 09 Linux. The results show that the agreement with experiment is quite good.Finally, the luminescence spectrum was plotted and the results were analyzed. The wavelengthof maximum excited state energy at 584.03 nm and oscillator strength £=0.0005 is attributed tothe S1 state in complex and in the experimental data excited state energy shown at 580 nm.

Keywords:

TD-DFT Method , Singlet and Triplet Excited States , Intersystem Crossing , Rhenium Complexes

Paper COI Code

This Paper COI Code is ISPTC21_203. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/817771/

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YazdanpanahFard, Zahra and Oftadeh, Mohsen,1397,Ultrafast Luminescence Decay and Intersystem Crossings in rhenium (I) complexes: DFT Method,The 21st Chemical Physics Conference of Iran Chemistry Association,Tabriz,https://civilica.com/doc/817771

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Paper count: 59,291
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