Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers
Samo za registrovane korisnike
2019
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The ...results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.
Ključne reči:
PNB_PANI / Oxygen / OH- / IR and UV/VIS spectra / CalculationsIzvor:
Synthetic Metals, 2019, 251, 85-94Finansiranje / projekti:
- Optoelektronski nanodimenzioni sistemi - put ka primeni (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45003)
DOI: 10.1016/j.synthmet.2019.03.014
ISSN: 0379-6779
WoS: 000466821200010
Scopus: 2-s2.0-85063731090
URI
https://linkinghub.elsevier.com/retrieve/pii/S0379677919300736https://vinar.vin.bg.ac.rs/handle/123456789/8136
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Kuzmanović, Bojana AU - Ostojić, Stanko AU - Radisavljević, Ivana AU - Minić, Dragica M. AU - Ivanović, Nenad PY - 2019 UR - https://linkinghub.elsevier.com/retrieve/pii/S0379677919300736 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8136 AB - In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V. T2 - Synthetic Metals T1 - Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers VL - 251 SP - 85 EP - 94 DO - 10.1016/j.synthmet.2019.03.014 ER -
@article{ author = "Kuzmanović, Bojana and Ostojić, Stanko and Radisavljević, Ivana and Minić, Dragica M. and Ivanović, Nenad", year = "2019", abstract = "In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.", journal = "Synthetic Metals", title = "Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers", volume = "251", pages = "85-94", doi = "10.1016/j.synthmet.2019.03.014" }
Kuzmanović, B., Ostojić, S., Radisavljević, I., Minić, D. M.,& Ivanović, N.. (2019). Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers. in Synthetic Metals, 251, 85-94. https://doi.org/10.1016/j.synthmet.2019.03.014
Kuzmanović B, Ostojić S, Radisavljević I, Minić DM, Ivanović N. Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers. in Synthetic Metals. 2019;251:85-94. doi:10.1016/j.synthmet.2019.03.014 .
Kuzmanović, Bojana, Ostojić, Stanko, Radisavljević, Ivana, Minić, Dragica M., Ivanović, Nenad, "Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers" in Synthetic Metals, 251 (2019):85-94, https://doi.org/10.1016/j.synthmet.2019.03.014 . .