Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione
Апстракт
The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.
Кључне речи:
2-(Phenylmethyl)-2-azaspiro[5.11] / heptadecane-1,3,7-trione / Vibrational spectra / NMR spectra / NBO analysis / MEPИзвор:
Journal of Molecular Structure, 2017, 1137, 97-108Издавач:
- Elsevier Science Bv, Amsterdam
Финансирање / пројекти:
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-MESTD-Basic Research (BR or ON)-171017)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- Проучавање односа структуре и активности новосинтетисаних биолошки активних супстанци (RS-MESTD-Basic Research (BR or ON)-172032)
DOI: 10.1016/j.molstruc.2017.02.012
ISSN: 0022-2860
WoS: 000398870900011
Scopus: 2-s2.0-85012122688
Институција/група
Poljoprivredni fakultetTY - JOUR AU - Vitnik, Željko J. AU - Popović-Djordjević, Jelena AU - Vitnik, Vesna PY - 2017 UR - http://aspace.agrif.bg.ac.rs/handle/123456789/4390 AB - The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule. PB - Elsevier Science Bv, Amsterdam T2 - Journal of Molecular Structure T1 - Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione EP - 108 SP - 97 VL - 1137 DO - 10.1016/j.molstruc.2017.02.012 ER -
@article{ author = "Vitnik, Željko J. and Popović-Djordjević, Jelena and Vitnik, Vesna", year = "2017", abstract = "The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.", publisher = "Elsevier Science Bv, Amsterdam", journal = "Journal of Molecular Structure", title = "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione", pages = "108-97", volume = "1137", doi = "10.1016/j.molstruc.2017.02.012" }
Vitnik, Ž. J., Popović-Djordjević, J.,& Vitnik, V.. (2017). Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure Elsevier Science Bv, Amsterdam., 1137, 97-108. https://doi.org/10.1016/j.molstruc.2017.02.012
Vitnik ŽJ, Popović-Djordjević J, Vitnik V. Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure. 2017;1137:97-108. doi:10.1016/j.molstruc.2017.02.012 .
Vitnik, Željko J., Popović-Djordjević, Jelena, Vitnik, Vesna, "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione" in Journal of Molecular Structure, 1137 (2017):97-108, https://doi.org/10.1016/j.molstruc.2017.02.012 . .