Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
Само за регистроване кориснике
2016
Чланак у часопису (Објављена верзија)

Метаподаци
Приказ свих података о документуАпстракт
For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.
Извор:
Chemical Physics Letters, 2016, 661, 136-142Издавач:
- Elsevier
Финансирање / пројекти:
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-171017)
- Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-172001)
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-172015)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
DOI: 10.1016/j.cplett.2016.08.056
ISSN: 0009-2614
WoS: 000385332600023
Scopus: 2-s2.0-84984616746
Институција/група
IHTMTY - JOUR AU - Stankovic, Branislav AU - Ostojić, Bojana AU - Gruden, Maja AU - Popović, Aleksandar R. AU - Đorđević, Dragana PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1897 AB - For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies. PB - Elsevier T2 - Chemical Physics Letters T1 - Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method VL - 661 SP - 136 EP - 142 DO - 10.1016/j.cplett.2016.08.056 ER -
@article{ author = "Stankovic, Branislav and Ostojić, Bojana and Gruden, Maja and Popović, Aleksandar R. and Đorđević, Dragana", year = "2016", abstract = "For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.", publisher = "Elsevier", journal = "Chemical Physics Letters", title = "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method", volume = "661", pages = "136-142", doi = "10.1016/j.cplett.2016.08.056" }
Stankovic, B., Ostojić, B., Gruden, M., Popović, A. R.,& Đorđević, D.. (2016). Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters Elsevier., 661, 136-142. https://doi.org/10.1016/j.cplett.2016.08.056
Stankovic B, Ostojić B, Gruden M, Popović AR, Đorđević D. Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method. in Chemical Physics Letters. 2016;661:136-142. doi:10.1016/j.cplett.2016.08.056 .
Stankovic, Branislav, Ostojić, Bojana, Gruden, Maja, Popović, Aleksandar R., Đorđević, Dragana, "Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method" in Chemical Physics Letters, 661 (2016):136-142, https://doi.org/10.1016/j.cplett.2016.08.056 . .