• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   DSpace@Bayburt
  • Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed
  • Scopus İndeksli Yayınlar Koleksiyonu
  • View Item
  •   DSpace@Bayburt
  • Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed
  • Scopus İndeksli Yayınlar Koleksiyonu
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

An experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra

Date

2013

Author

Karabacak M.
Sinha L.
Prasad O.
Asiri A.M.
Cinar M.

Metadata

Show full item record

Abstract

The solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400 cm1 and 4000-10 cm 1, respectively. Density functional theory (DFT), with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes and the normal modes were assigned by a scaled quantum mechanical (SQM) force field approach. Hydrogen-bonded dimer of AN-5-BA, optimized by counterpoise correction, has also been studied by B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H·O hydrogen bonding have been discussed. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge-Including Atomic Orbital (GIAO) method. Natural bond orbital (NBO) analysis has been applied to study stability of the molecule arising from charge delocalization. UV spectrum of the title compound was also recorded and the electronic properties, such as frontier orbitals, and band gap energies were measured by TD-DFT approach. The first order hyperpolarizability (?), its components and associated properties such as average polarizability and anisotropy of the polarizability (? and ??) of AN-5-BA was calculated using the finite-field approach. © 2013 Elsevier B.V. All rights reserved.

Source

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volume

115

URI

https://dx.doi.org/10.1016/j.saa.2013.06.092
https://hdl.handle.net/20.500.12403/882

Collections

  • Scopus İndeksli Yayınlar Koleksiyonu [570]
  • WoS İndeksli Yayınlar Koleksiyonu [372]

Related items

Showing items related by title, author, creator and subject.

  • The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride 

    Karabacak M.; Cinar M.; Kurt M.; Poiyamozhi A.; Sundaraganesan N. (Elsevier, 2014)
    The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination ...
  • Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical study 

    Cinar M.; Karabacak M. (2013)
    The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and non-linear optical properties of ethyl trans-alfa-cyano-3-indole-acrylate (C14H12N 2O2) compound were presented in this study. ...
  • Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations 

    Cinar M.; Yildiz N.; Karabacak M.; Kurt M. (2013)
    The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground ...



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

 




| Policy | Guide | Contact |
DSpace@Bayburt

by OpenAIRE
Advanced Search

sherpa/romeo

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess TypeInstitution AuthorThis CollectionBy Issue DateAuthorsTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess TypeInstitution Author

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 || Bayburt University || OAI-PMH ||

Bayburt Üniversitesi Kütüphane ve Dokümantasyon Daire Başkanlığı, Bayburt, Turkey
If you find any errors in content, please contact: kutuphane@bayburt.edu.tr

Creative Commons License
DSpace@Bayburt by Bayburt University Institutional Repository is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License..

DSpace@Bayburt:


DSpace 6.2

tarafından İdeal DSpace hizmetleri çerçevesinde özelleştirilerek kurulmuştur.