FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3211713083> ?p ?o ?g. }

• W3211713083 endingPage "131834" @default.
• W3211713083 startingPage "131834" @default.
• W3211713083 abstract "In this work, the quantum chemical calculations were performed by means of the Gaussian09 packet program, using DFT in gas phase at the B3LYP level, with cc-pVDZ, cc-pVTZ, 6-31G(d,p) and 6-311G(d,p) basis sets. The most stable conformation of the 2,6–dibromonaphthalene (2,6–DBrN) molecule in free state was determined by the Spartan'14 program. The vibrational frequencies have been calculated at the same level of theory. These frequencies were calculated and scaled, and then values have been compared with the experimental Infrared and Raman spectra. The vibrational modes were determined based on TED analysis on the basis of 6-311G(d,p) using the SQM program. Theoretical 13C–NMR and 1H–NMR chemical shifts of the 2,6–DBrN molecule were calculated in DMSO and were compared the experimental values. NBO analysis study of 2,6–DBrN was performed to investigate charge transfer as well as to analyzed intra- and interactions. The HOMO and LUMO energy levels of the 2,6–DBrN molecule were determined. Besides, molecular electrostatic potential (MEP) maps of the studied molecule were made using the DFT method. Since the apparent absorption maxima of the molecules correspond to the electron transitions between the boundary orbitals corresponding to the HOMO–LUMO energies, these transitions were analyzed by UV/Visible spectroscopy." @default.
• W3211713083 created "2021-11-22" @default.
• W3211713083 creator A5065461694 @default.
• W3211713083 creator A5074124534 @default.
• W3211713083 date "2022-02-01" @default.
• W3211713083 modified "2023-10-18" @default.
• W3211713083 title "Molecular structure, quantum chemical and spectroscopic properties of 2,6–dibromonaphthalene by density functional theory calculations" @default.
• W3211713083 cites W1521821785 @default.
• W3211713083 cites W1545720139 @default.
• W3211713083 cites W1965938408 @default.
• W3211713083 cites W1971251448 @default.
• W3211713083 cites W1979829175 @default.
• W3211713083 cites W1983307923 @default.
• W3211713083 cites W1987687136 @default.
• W3211713083 cites W1988375240 @default.
• W3211713083 cites W1988982985 @default.
• W3211713083 cites W2008117359 @default.
• W3211713083 cites W2018785614 @default.
• W3211713083 cites W2019866069 @default.
• W3211713083 cites W2024315847 @default.
• W3211713083 cites W2026799139 @default.
• W3211713083 cites W2027182172 @default.
• W3211713083 cites W2029763619 @default.
• W3211713083 cites W2045896046 @default.
• W3211713083 cites W2046486462 @default.
• W3211713083 cites W2054164390 @default.
• W3211713083 cites W2069719385 @default.
• W3211713083 cites W2073795738 @default.
• W3211713083 cites W2079581525 @default.
• W3211713083 cites W2080486160 @default.
• W3211713083 cites W2083373711 @default.
• W3211713083 cites W2115890863 @default.
• W3211713083 cites W2161117592 @default.
• W3211713083 cites W2169927586 @default.
• W3211713083 cites W2175414931 @default.
• W3211713083 cites W2255780020 @default.
• W3211713083 cites W2793082228 @default.
• W3211713083 cites W2794645538 @default.
• W3211713083 cites W2911463832 @default.
• W3211713083 cites W2938278973 @default.
• W3211713083 cites W2972635168 @default.
• W3211713083 cites W3005123302 @default.
• W3211713083 cites W3122857847 @default.
• W3211713083 doi "https://doi.org/10.1016/j.molstruc.2021.131834" @default.
• W3211713083 hasPublicationYear "2022" @default.
• W3211713083 type Work @default.
• W3211713083 sameAs 3211713083 @default.
• W3211713083 citedByCount "0" @default.
• W3211713083 crossrefType "journal-article" @default.
• W3211713083 hasAuthorship W3211713083A5065461694 @default.
• W3211713083 hasAuthorship W3211713083A5074124534 @default.
• W3211713083 hasConcept C111429119 @default.
• W3211713083 hasConcept C120665830 @default.
• W3211713083 hasConcept C121332964 @default.
• W3211713083 hasConcept C130188946 @default.
• W3211713083 hasConcept C14158195 @default.
• W3211713083 hasConcept C147120987 @default.
• W3211713083 hasConcept C147597530 @default.
• W3211713083 hasConcept C147789679 @default.
• W3211713083 hasConcept C152365726 @default.
• W3211713083 hasConcept C178790620 @default.
• W3211713083 hasConcept C185592680 @default.
• W3211713083 hasConcept C189394030 @default.
• W3211713083 hasConcept C32909587 @default.
• W3211713083 hasConcept C40003534 @default.
• W3211713083 hasConcept C62520636 @default.
• W3211713083 hasConcept C65956243 @default.
• W3211713083 hasConceptScore W3211713083C111429119 @default.
• W3211713083 hasConceptScore W3211713083C120665830 @default.
• W3211713083 hasConceptScore W3211713083C121332964 @default.
• W3211713083 hasConceptScore W3211713083C130188946 @default.
• W3211713083 hasConceptScore W3211713083C14158195 @default.
• W3211713083 hasConceptScore W3211713083C147120987 @default.
• W3211713083 hasConceptScore W3211713083C147597530 @default.
• W3211713083 hasConceptScore W3211713083C147789679 @default.
• W3211713083 hasConceptScore W3211713083C152365726 @default.
• W3211713083 hasConceptScore W3211713083C178790620 @default.
• W3211713083 hasConceptScore W3211713083C185592680 @default.
• W3211713083 hasConceptScore W3211713083C189394030 @default.
• W3211713083 hasConceptScore W3211713083C32909587 @default.
• W3211713083 hasConceptScore W3211713083C40003534 @default.
• W3211713083 hasConceptScore W3211713083C62520636 @default.
• W3211713083 hasConceptScore W3211713083C65956243 @default.
• W3211713083 hasFunder F4320321418 @default.
• W3211713083 hasLocation W32117130831 @default.
• W3211713083 hasOpenAccess W3211713083 @default.
• W3211713083 hasPrimaryLocation W32117130831 @default.
• W3211713083 hasRelatedWork W2016832462 @default.
• W3211713083 hasRelatedWork W2032775266 @default.
• W3211713083 hasRelatedWork W2045163918 @default.
• W3211713083 hasRelatedWork W2233385042 @default.
• W3211713083 hasRelatedWork W2591930243 @default.
• W3211713083 hasRelatedWork W2897370109 @default.
• W3211713083 hasRelatedWork W2910638868 @default.
• W3211713083 hasRelatedWork W3121529331 @default.
• W3211713083 hasRelatedWork W4220687131 @default.
• W3211713083 hasRelatedWork W4281872151 @default.
• W3211713083 hasVolume "1250" @default.

• next