2016
DOI: 10.1016/j.matchemphys.2016.04.084
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The effect of group-substitution on structures and photophysical properties of rhenium(I) tricarbonyl complexes with pyridyltetrazole ligand: A DFT/TDDFT study

Abstract: A series of rhenium(I) tricarbonyl complexes having a general formula fac-[Re (CO) 3 (L)(R-N^N)] (L = Br; N ∧ N = tert-butylated pyridyltetrazole; R=-H, 1;-NO 2 , 2;-CN, 3;-OCH 3 , 4;-CH 3 , 5) have been investigated theoretically by density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The calculated results reveal that introductions of different groups on R position of N^N ligand can induce changes on electronic structures, photophysical properties and emission quantum… Show more

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Cited by 4 publications
(2 citation statements)
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“…A double-ζ quality LANL2DZ basis set is applied for Re atom together with 6-311++G(d, p) basis set for C, H, N, O and Cl atoms. Both LANL2DZ for Re and 6-311++G(d, p) for other atoms basis set are also written in the additional input under Gaussian calculation set up [19][20][21][22][23]. Vibrational frequency analyses were performed to confirm that the optimized structures were true minimum or stable structures.…”
Section: Computational Methodologymentioning
confidence: 99%
“…A double-ζ quality LANL2DZ basis set is applied for Re atom together with 6-311++G(d, p) basis set for C, H, N, O and Cl atoms. Both LANL2DZ for Re and 6-311++G(d, p) for other atoms basis set are also written in the additional input under Gaussian calculation set up [19][20][21][22][23]. Vibrational frequency analyses were performed to confirm that the optimized structures were true minimum or stable structures.…”
Section: Computational Methodologymentioning
confidence: 99%
“…The TD-DFT methodology , has proven to be reliable for studying UV–vis absorption spectra of Re­(I) carbonyl complexes with α-diimine-type ligands. , A variety of DFT methods together with different basis sets and without or with including solvent effects have been used for that purpose. As TD-DFT computations require the geometry optimization of the stable species first and then the measurement of their corresponding electronic absorption spectra, , we describe and justify the levels of theory employed in the present work below.…”
Section: Computational Detailsmentioning
confidence: 99%