Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases
Апстракт
The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra.
Кључне речи:
UV-Vis spectra / Schiff bases / Kohn-Sham orbitals / NLMO clusters / TDDFTИзвор:
21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016., 2016Финансирање / пројекти:
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-MESTD-Basic Research (BR or ON)-172015)
- Синтеза, моделовање, физичко-хемијске и биолошке особине органских једињења и одговарајућих комплекса метала (RS-MESTD-Basic Research (BR or ON)-172016)
- Методе моделирања на више скала са применама у биомедицини (RS-MESTD-Basic Research (BR or ON)-174028)
Институција/група
Poljoprivredni fakultetTY - CONF AU - Petrović, Zorica AU - Simijonović, Dusica AU - Marković, Zoran AU - Petrović, Vladimir AU - Djorović, Jelena PY - 2016 UR - http://aspace.agrif.bg.ac.rs/handle/123456789/5626 AB - The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra. C3 - 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016. T1 - Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases UR - https://hdl.handle.net/21.15107/rcub_agrospace_5626 ER -
@conference{ author = "Petrović, Zorica and Simijonović, Dusica and Marković, Zoran and Petrović, Vladimir and Djorović, Jelena", year = "2016", abstract = "The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra.", journal = "21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.", title = "Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases", url = "https://hdl.handle.net/21.15107/rcub_agrospace_5626" }
Petrović, Z., Simijonović, D., Marković, Z., Petrović, V.,& Djorović, J.. (2016). Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases. in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.. https://hdl.handle.net/21.15107/rcub_agrospace_5626
Petrović Z, Simijonović D, Marković Z, Petrović V, Djorović J. Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases. in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.. 2016;. https://hdl.handle.net/21.15107/rcub_agrospace_5626 .
Petrović, Zorica, Simijonović, Dusica, Marković, Zoran, Petrović, Vladimir, Djorović, Jelena, "Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases" in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016. (2016), https://hdl.handle.net/21.15107/rcub_agrospace_5626 .