Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione
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.
Keywords:
2-(Phenylmethyl)-2-azaspiro[5.11] / heptadecane-1,3,7-trione / Vibrational spectra / NMR spectra / NBO analysis / MEPSource:
Journal of Molecular Structure, 2017, 1137, 97-108Publisher:
- Elsevier
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- Structure-activity relationship of newly synthesized biological active compound (RS-172032)
- Modeling and Numerical Simulations of Complex Many-Body Systems (RS-171017)
Note:
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3036
DOI: 10.1016/j.molstruc.2017.02.012
ISSN: 0022-2860
WoS: 000398870900011
Scopus: 2-s2.0-85012122688
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Institution/Community
IHTMTY - JOUR AU - Vitnik, Željko AU - Popović-Đorđević, Jelena B. AU - Vitnik, Vesna PY - 2017 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2221 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 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 VL - 1137 SP - 97 EP - 108 DO - 10.1016/j.molstruc.2017.02.012 ER -
@article{ author = "Vitnik, Željko and Popović-Đorđević, Jelena B. 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", 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", volume = "1137", pages = "97-108", doi = "10.1016/j.molstruc.2017.02.012" }
Vitnik, Ž., Popović-Đorđević, J. B.,& 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., 1137, 97-108. https://doi.org/10.1016/j.molstruc.2017.02.012
Vitnik Ž, Popović-Đorđević JB, 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, Popović-Đorđević, Jelena B., 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 . .