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: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Jenderal Soedirman University
2015-05-01
|
| Series: | Molekul |
| Subjects: | |
| Online Access: | http://jmolekul.com/downloads/10_1_19-26.pdf |
| _version_ | 1819134563688906752 |
|---|---|
| author | Ely Setiawan Agustino Zulys |
| author_facet | Ely Setiawan Agustino Zulys |
| author_sort | Ely Setiawan |
| collection | DOAJ |
| description | 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 |
| first_indexed | 2024-12-22T10:05:11Z |
| format | Article |
| id | doaj.art-855774cd38ec4b1db75e96a8547236aa |
| institution | Directory Open Access Journal |
| issn | 1907-9761 1907-9761 |
| language | English |
| last_indexed | 2024-12-22T10:05:11Z |
| publishDate | 2015-05-01 |
| publisher | Jenderal Soedirman University |
| record_format | Article |
| series | Molekul |
| spelling | doaj.art-855774cd38ec4b1db75e96a8547236aa2022-12-21T18:29:59ZengJenderal Soedirman UniversityMolekul1907-97611907-97612015-05-011011926THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHODEly Setiawan0Agustino Zulys1Jurusan Kimia Fakultas MIPA Universitas Jenderal SoedirmanDepartemen Kimia Universitas IndonesiaTheoretical 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 ligandhttp://jmolekul.com/downloads/10_1_19-26.pdfEuropium4’-(2-pyrrolyl)-22’:6’2”-terpyridineSparkle/RM1Terbium |
| spellingShingle | Ely Setiawan Agustino Zulys THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD Molekul Europium 4’-(2-pyrrolyl)-2 2’:6’ 2”-terpyridine Sparkle/RM1 Terbium |
| title | THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD |
| title_full | THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD |
| title_fullStr | THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD |
| title_full_unstemmed | THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD |
| title_short | THEORETICAL STUDY OF STRUCTURE AND ELECTRONIC SPECTRA OF [Ln(pytpy)(NO3)3] COMPLEX BY QUANTUM SPARKLE/RM1 METHOD |
| title_sort | theoretical study of structure and electronic spectra of ln pytpy no3 3 complex by quantum sparkle rm1 method |
| topic | Europium 4’-(2-pyrrolyl)-2 2’:6’ 2”-terpyridine Sparkle/RM1 Terbium |
| url | http://jmolekul.com/downloads/10_1_19-26.pdf |
| work_keys_str_mv | AT elysetiawan theoreticalstudyofstructureandelectronicspectraoflnpytpyno33complexbyquantumsparklerm1method AT agustinozulys theoreticalstudyofstructureandelectronicspectraoflnpytpyno33complexbyquantumsparklerm1method |