Theoretical study of substituent effects on structural properties of arylazo pyridone dyes
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Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety of dyes on their structure properties was studied and quantified using Hammett equation. The correlation between dye bond length and Hammett substituent constants σp gave us possibility to locate the most sensitive bond to substituent effects.
Keywords:
arylazo pyridone dyes / Hammett substituent constants / DFTSource:
Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry, 2014, 1, 180-183Publisher:
- Society of Physical Chemists of Serbia
- Društvo fizikohemičara Srbije
Funding / projects:
- Nanostructured Functional and Composite Materials in Catalytic and Sorption Processes (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45001)
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http://www.socphyschemserb.org/en/events/pc2014/https://cer.ihtm.bg.ac.rs/handle/123456789/2902
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IHTMTY - CONF AU - Dostanić, Jasmina AU - Lončarević, Davor AU - Zlatar, Matija PY - 2014 UR - http://www.socphyschemserb.org/en/events/pc2014/ UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2902 AB - Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety of dyes on their structure properties was studied and quantified using Hammett equation. The correlation between dye bond length and Hammett substituent constants σp gave us possibility to locate the most sensitive bond to substituent effects. PB - Society of Physical Chemists of Serbia PB - Društvo fizikohemičara Srbije C3 - Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry T1 - Theoretical study of substituent effects on structural properties of arylazo pyridone dyes VL - 1 SP - 180 EP - 183 UR - https://hdl.handle.net/21.15107/rcub_cer_2902 ER -
@conference{ author = "Dostanić, Jasmina and Lončarević, Davor and Zlatar, Matija", year = "2014", abstract = "Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety of dyes on their structure properties was studied and quantified using Hammett equation. The correlation between dye bond length and Hammett substituent constants σp gave us possibility to locate the most sensitive bond to substituent effects.", publisher = "Society of Physical Chemists of Serbia, Društvo fizikohemičara Srbije", journal = "Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry", title = "Theoretical study of substituent effects on structural properties of arylazo pyridone dyes", volume = "1", pages = "180-183", url = "https://hdl.handle.net/21.15107/rcub_cer_2902" }
Dostanić, J., Lončarević, D.,& Zlatar, M.. (2014). Theoretical study of substituent effects on structural properties of arylazo pyridone dyes. in Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry Society of Physical Chemists of Serbia., 1, 180-183. https://hdl.handle.net/21.15107/rcub_cer_2902
Dostanić J, Lončarević D, Zlatar M. Theoretical study of substituent effects on structural properties of arylazo pyridone dyes. in Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry. 2014;1:180-183. https://hdl.handle.net/21.15107/rcub_cer_2902 .
Dostanić, Jasmina, Lončarević, Davor, Zlatar, Matija, "Theoretical study of substituent effects on structural properties of arylazo pyridone dyes" in Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry, 1 (2014):180-183, https://hdl.handle.net/21.15107/rcub_cer_2902 .