FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035482904> ?p ?o ?g. }

• W2035482904 endingPage "578" @default.
• W2035482904 startingPage "572" @default.
• W2035482904 abstract "In the present work, the infrared (IR) and Raman spectra of 2,2',4,4'-tetrabromodiphenyl ether have been measured in the ranges of 400-4000cm(-1) and 100-4000cm(-1). The geometry optimized by the density functional theory Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G(d) basis set was in good agreement with the experimental data of analogues. The results have shown that the dihedral angle of biphenyl ether significantly increases with the addition of bromine substitution. The vibrational frequencies were evaluated by the B3LYP method in conjunction with basis sets of 6-31G(d), 6-31G(2df,p), 6-311+G(d,p), 6-311G+(2df,p), and 6-311++G(d,p), separately. The scaled frequencies resulted in excellent agreement with the observed spectral patterns. The correlation analysis and statistical comparisons indicated that the basis sets larger than 6-31G(d) resulted in no significant improvement in the accuracy of the vibration frequencies. The detailed assignments were performed according to the calculated results for B3LYP/6-31G(d) and then compared with those from a previous study on 4,4'-dibromodiphenyl ether. The absence of coupling of C-O stretching and adjacent C-H in-plane deformation indicated a strong steric effect owing to the ortho bromine atoms in the title compound. Moreover, the quantum theory of atoms in molecules (QTAIM) and the Moller-Plesset second-order perturbation (MP2) method are applied to exclude the possible formation of intramolecular non-covalent interactions such as Br...Br and C-H...Br." @default.
• W2035482904 created "2016-06-24" @default.
• W2035482904 creator A5001027595 @default.
• W2035482904 creator A5006938103 @default.
• W2035482904 creator A5020147975 @default.
• W2035482904 creator A5073693228 @default.
• W2035482904 creator A5080413373 @default.
• W2035482904 creator A5082160155 @default.
• W2035482904 date "2010-10-01" @default.
• W2035482904 modified "2023-10-16" @default.
• W2035482904 title "Vibrational spectroscopic investigation and DFT studies on 2,2′,4,4′-tetrabromodiphenyl ether" @default.
• W2035482904 cites W147819727 @default.
• W2035482904 cites W1656774416 @default.
• W2035482904 cites W1972295548 @default.
• W2035482904 cites W1973062127 @default.
• W2035482904 cites W1975010624 @default.
• W2035482904 cites W1975252813 @default.
• W2035482904 cites W1978238787 @default.
• W2035482904 cites W1981124423 @default.
• W2035482904 cites W1983528703 @default.
• W2035482904 cites W1987298760 @default.
• W2035482904 cites W1991127835 @default.
• W2035482904 cites W1993019403 @default.
• W2035482904 cites W2009568290 @default.
• W2035482904 cites W2012687525 @default.
• W2035482904 cites W2018563755 @default.
• W2035482904 cites W2018637460 @default.
• W2035482904 cites W2039835876 @default.
• W2035482904 cites W2046369325 @default.
• W2035482904 cites W2051237429 @default.
• W2035482904 cites W2051469879 @default.
• W2035482904 cites W2055639835 @default.
• W2035482904 cites W2066730333 @default.
• W2035482904 cites W2069730868 @default.
• W2035482904 cites W2090031519 @default.
• W2035482904 cites W2105141318 @default.
• W2035482904 cites W2115890863 @default.
• W2035482904 cites W2121531440 @default.
• W2035482904 cites W2122750637 @default.
• W2035482904 cites W2129579634 @default.
• W2035482904 cites W2131483642 @default.
• W2035482904 cites W2139348681 @default.
• W2035482904 cites W4230290286 @default.
• W2035482904 cites W4236048302 @default.
• W2035482904 cites W4243314110 @default.
• W2035482904 doi "https://doi.org/10.1016/j.saa.2010.05.012" @default.
• W2035482904 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20650676" @default.
• W2035482904 hasPublicationYear "2010" @default.
• W2035482904 type Work @default.
• W2035482904 sameAs 2035482904 @default.
• W2035482904 citedByCount "17" @default.
• W2035482904 countsByYear W20354829042012 @default.
• W2035482904 countsByYear W20354829042013 @default.
• W2035482904 countsByYear W20354829042014 @default.
• W2035482904 countsByYear W20354829042015 @default.
• W2035482904 countsByYear W20354829042016 @default.
• W2035482904 countsByYear W20354829042017 @default.
• W2035482904 countsByYear W20354829042018 @default.
• W2035482904 crossrefType "journal-article" @default.
• W2035482904 hasAuthorship W2035482904A5001027595 @default.
• W2035482904 hasAuthorship W2035482904A5006938103 @default.
• W2035482904 hasAuthorship W2035482904A5020147975 @default.
• W2035482904 hasAuthorship W2035482904A5073693228 @default.
• W2035482904 hasAuthorship W2035482904A5080413373 @default.
• W2035482904 hasAuthorship W2035482904A5082160155 @default.
• W2035482904 hasConcept C112887158 @default.
• W2035482904 hasConcept C120665830 @default.
• W2035482904 hasConcept C121332964 @default.
• W2035482904 hasConcept C137277065 @default.
• W2035482904 hasConcept C147597530 @default.
• W2035482904 hasConcept C152365726 @default.
• W2035482904 hasConcept C178790620 @default.
• W2035482904 hasConcept C185592680 @default.
• W2035482904 hasConcept C193547582 @default.
• W2035482904 hasConcept C19637589 @default.
• W2035482904 hasConcept C2780407432 @default.
• W2035482904 hasConcept C32909587 @default.
• W2035482904 hasConcept C40003534 @default.
• W2035482904 hasConcept C517835270 @default.
• W2035482904 hasConcept C65956243 @default.
• W2035482904 hasConcept C71240020 @default.
• W2035482904 hasConcept C71515424 @default.
• W2035482904 hasConcept C75079739 @default.
• W2035482904 hasConcept C8010536 @default.
• W2035482904 hasConcept C89025888 @default.
• W2035482904 hasConceptScore W2035482904C112887158 @default.
• W2035482904 hasConceptScore W2035482904C120665830 @default.
• W2035482904 hasConceptScore W2035482904C121332964 @default.
• W2035482904 hasConceptScore W2035482904C137277065 @default.
• W2035482904 hasConceptScore W2035482904C147597530 @default.
• W2035482904 hasConceptScore W2035482904C152365726 @default.
• W2035482904 hasConceptScore W2035482904C178790620 @default.
• W2035482904 hasConceptScore W2035482904C185592680 @default.
• W2035482904 hasConceptScore W2035482904C193547582 @default.
• W2035482904 hasConceptScore W2035482904C19637589 @default.
• W2035482904 hasConceptScore W2035482904C2780407432 @default.
• W2035482904 hasConceptScore W2035482904C32909587 @default.
• W2035482904 hasConceptScore W2035482904C40003534 @default.

• next