THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD
Theoretical study of structure and electronic spectra of a [Ln(pytpy)(NO3)3] complex by quantum Sparkle/RM1 method. Theoretical study of structure and electronic spectra of [Ln(pytpy)(NO3)3] complex (Ln=Eu, Tb, pytpy=4’-(2-pyrrolyl)-2,2’:6’,2”-terpyridine) has been conducted using quantum semiempiri...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Jenderal Soedirman University
2015-05-01
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| Series: | Molekul |
| Subjects: | |
| Online Access: | http://jmolekul.com/downloads/10_1_19-26.pdf |
| Summary: | Theoretical study of structure and electronic spectra of a [Ln(pytpy)(NO3)3] complex by quantum Sparkle/RM1 method. Theoretical study of structure and electronic spectra of [Ln(pytpy)(NO3)3] complex (Ln=Eu, Tb, pytpy=4’-(2-pyrrolyl)-2,2’:6’,2”-terpyridine) has been conducted using quantum semiempirical Sparkle/RM1 method. The Sparkle/RM1 method could be used to get the geometry structure of molecule that more stable and structure parameter in the gas phase as simulation of experiment method which too expensive. The calculation of the electronic specra using ZINDO/S method, the sparke is replaced by a point charge +3 along in the positions as determined by Sparkle/RM1 method. Optimized geometri showed that in the complexe [Ln(pytpy)(NO3)3], lanthanide ion is 9-coordinate, being bonded to one tridentate pytpy ligand and three bidentate nitrates.Average distance between lanthanide ion with the N of pytpy ligand is 2,541 Å and 5,14 Å for Eu3+ and Tb3+ respectively. The result of spectroscopic study showed that Sparkle/RM1 method can lead to reliable IR spectra prediction of the ligand and the complexes. UV-Vis spectra of the ligand and the complexes has more intense absorbance and displaying a red shift than UV-Vis spectra of free ligand |
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| ISSN: | 1907-9761 1907-9761 |