CER - Central Repository
Institute of Chemistry, Technology and Metallurgy
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrillic)
    • Serbian (Latin)
  • Login
View Item 
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method

Authorized Users Only
2016
Authors
Stankovic, Branislav
Ostojić, Bojana
Gruden, Maja
Popović, Aleksandar R.
Đorđević, Dragana
Article (Published version)
Metadata
Show full item record
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.
Source:
Chemical Physics Letters, 2016, 661, 136-142
Publisher:
  • Elsevier
Funding / projects:
  • Modeling and Numerical Simulations of Complex Many-Body Systems (RS-171017)
  • The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences (RS-172001)
  • Dynamics of nonlinear physicochemical and biochemical systems with modeling and predicting of their behavior under nonequilibrium conditions (RS-172015)
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.1016/j.cplett.2016.08.056

ISSN: 0009-2614

WoS: 000385332600023

Scopus: 2-s2.0-84984616746
[ Google Scholar ]
3
2
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1897
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - 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 . .

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB
 

 

All of DSpaceInstitutions/communitiesAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB