• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   DSpace@Artvin
  • Meslek Yüksekokulları
  • Sağlık Hizmetleri Meslek Yüksekokulu
  • Sağlık Hizmetleri Meslek Yüksekokulu Yayın Koleksiyonu
  • View Item
  •   DSpace@Artvin
  • Meslek Yüksekokulları
  • Sağlık Hizmetleri Meslek Yüksekokulu
  • Sağlık Hizmetleri Meslek Yüksekokulu Yayın Koleksiyonu
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Effect of external electric field on C-X ··· π halogen bonds

Thumbnail

View/Open

ahmet.tokatli.pdf (1.517Mb)

Access

info:eu-repo/semantics/closedAccess

Date

2019

Author

Tokatlı, Ahmet
Fatmagül, Tunç
Ucun, Fatih

Metadata

Show full item record

Citation

Tokatlı, A., Tunç, F., & Ucun, F. (2019). Effect of external electric field on C–X··· π halogen bonds. Journal of Molecular Modeling, 25(3), 57.

Abstract

In this study, ab initio calculations (RI-MP2(full)/aug-cc-pVDZ) are performed to investigate the effect of an external electric field (EEF) on the nature, properties, and structures of C–X ··· π halogen bonds in CF3Br complexes with π systems (benzene, ethene, and ethyne), for the first time. This EEF effect is analyzed by a myriad of methods, including molecular electrostatic potential (MEP), symmetry adapted perturbation theory (SAPT), natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) methods. A linear relationship is found between RI-MP2 interaction energy and the strength of the EEF, indicating that the stability of C–X ··· π halogen bonds is sensitive to both the strength and direction of the EEF. According to the SAPT analyses, when the EEF is applied along the +z direction (perpendicular to the π plane), the nature of C–X ··· π halogen bonds transforms gradually from dispersion to electrostatic for the CF3Br ··· benzene complex and from electrostatic to more electrostatic for the other complexes. However, when the EEF is applied along the –z direction, the C–X ··· π halogen bonds in all the complexes tend to be more dispersive in nature. The QTAIM analysis exhibits that the CF3Br ··· benzene complex under the EEF with strength < 0.005 au is formed by the C–X ··· πC3 and C–X ··· πring halogen bonds, while it has only the C–X ··· πC3 halogen bond when the strength of the EEF is > 0.005 au. The structural results of the studied complexes show an inverse dependence of intermolecular distance between the CF3Br and π system on the strength of the EEF.

Source

Journal of Molecular Modeling

Volume

25

Issue

3

URI

https://hdl.handle.net/11494/2437

Collections

  • PubMed İndeksli Yayınlar Koleksiyonu [214]
  • Sağlık Hizmetleri Meslek Yüksekokulu Yayın Koleksiyonu [80]
  • Scopus İndeksli Yayınlar Koleksiyonu [1029]
  • WoS İndeksli Yayınlar Koleksiyonu [1322]



DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 




| Policy | Guide | Contact |
Advanced Search

sherpa/romeo

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsInstitution AuthorORCIDTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess TypeThis CollectionBy Issue DateAuthorsInstitution AuthorORCIDTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess Type

My Account

LoginRegister

Statistics

View Google Analytics Statistics

DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 


|| Policy || Guide || Library || Artvin Çoruh University || OAI-PMH ||

Artvin Çoruh University, Artvin, Turkey
If you find any errors in content, please contact:

Creative Commons License
Artvin Çoruh University Institutional Repository is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 Unported License..

DSpace@Artvin:


DSpace 6.2

tarafından İdeal DSpace hizmetleri çerçevesinde özelleştirilerek kurulmuştur.