FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013688981> ?p ?o ?g. }

• W2013688981 endingPage "336" @default.
• W2013688981 startingPage "327" @default.
• W2013688981 abstract "• IR, single crystal XRD and NBO analysis were reported. • The wavenumbers are calculated theoretically using Gaussian09 software. • The wavenumbers are assigned using PED analysis. • The geometrical parameters are in agreement with that XRD data. 2-(4-Chlorophenyl)-2-oxoethyl 3-methylbenzoate is synthesized by reacting 4-chlorophenacyl bromide with 2-methylbenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl-3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method." @default.
• W2013688981 created "2016-06-24" @default.
• W2013688981 creator A5002723051 @default.
• W2013688981 creator A5013098472 @default.
• W2013688981 creator A5045745656 @default.
• W2013688981 creator A5051670932 @default.
• W2013688981 creator A5057625294 @default.
• W2013688981 creator A5058873502 @default.
• W2013688981 creator A5075609118 @default.
• W2013688981 creator A5081140672 @default.
• W2013688981 date "2014-07-01" @default.
• W2013688981 modified "2023-09-27" @default.
• W2013688981 title "Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods" @default.
• W2013688981 cites W1501283731 @default.
• W2013688981 cites W1534172626 @default.
• W2013688981 cites W1547271383 @default.
• W2013688981 cites W1561048752 @default.
• W2013688981 cites W1605467703 @default.
• W2013688981 cites W1963959144 @default.
• W2013688981 cites W1965173894 @default.
• W2013688981 cites W1975157198 @default.
• W2013688981 cites W1987477666 @default.
• W2013688981 cites W1988080518 @default.
• W2013688981 cites W1989536670 @default.
• W2013688981 cites W1993891418 @default.
• W2013688981 cites W1997889846 @default.
• W2013688981 cites W1998363879 @default.
• W2013688981 cites W2000579586 @default.
• W2013688981 cites W2001866340 @default.
• W2013688981 cites W2002999690 @default.
• W2013688981 cites W2008708918 @default.
• W2013688981 cites W2016381943 @default.
• W2013688981 cites W2021720051 @default.
• W2013688981 cites W2032373722 @default.
• W2013688981 cites W2033206521 @default.
• W2013688981 cites W2036741012 @default.
• W2013688981 cites W2038767330 @default.
• W2013688981 cites W2039208353 @default.
• W2013688981 cites W2046414505 @default.
• W2013688981 cites W2047937197 @default.
• W2013688981 cites W2049176819 @default.
• W2013688981 cites W2057548648 @default.
• W2013688981 cites W2058144691 @default.
• W2013688981 cites W2064049985 @default.
• W2013688981 cites W2070584702 @default.
• W2013688981 cites W2072099890 @default.
• W2013688981 cites W2076142159 @default.
• W2013688981 cites W2082040721 @default.
• W2013688981 cites W2082242800 @default.
• W2013688981 cites W2086307102 @default.
• W2013688981 cites W2088508595 @default.
• W2013688981 cites W2090452418 @default.
• W2013688981 cites W2093340456 @default.
• W2013688981 cites W2094498700 @default.
• W2013688981 cites W2115633675 @default.
• W2013688981 cites W2131350133 @default.
• W2013688981 cites W2164798568 @default.
• W2013688981 cites W2169927586 @default.
• W2013688981 cites W2170242968 @default.
• W2013688981 cites W2334707229 @default.
• W2013688981 cites W2951165287 @default.
• W2013688981 doi "https://doi.org/10.1016/j.saa.2014.02.185" @default.
• W2013688981 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24691363" @default.
• W2013688981 hasPublicationYear "2014" @default.
• W2013688981 type Work @default.
• W2013688981 sameAs 2013688981 @default.
• W2013688981 citedByCount "10" @default.
• W2013688981 countsByYear W20136889812014 @default.
• W2013688981 countsByYear W20136889812015 @default.
• W2013688981 countsByYear W20136889812016 @default.
• W2013688981 countsByYear W20136889812017 @default.
• W2013688981 countsByYear W20136889812018 @default.
• W2013688981 crossrefType "journal-article" @default.
• W2013688981 hasAuthorship W2013688981A5002723051 @default.
• W2013688981 hasAuthorship W2013688981A5013098472 @default.
• W2013688981 hasAuthorship W2013688981A5045745656 @default.
• W2013688981 hasAuthorship W2013688981A5051670932 @default.
• W2013688981 hasAuthorship W2013688981A5057625294 @default.
• W2013688981 hasAuthorship W2013688981A5058873502 @default.
• W2013688981 hasAuthorship W2013688981A5075609118 @default.
• W2013688981 hasAuthorship W2013688981A5081140672 @default.
• W2013688981 hasConcept C115624301 @default.
• W2013688981 hasConcept C130188946 @default.
• W2013688981 hasConcept C139287275 @default.
• W2013688981 hasConcept C14158195 @default.
• W2013688981 hasConcept C147597530 @default.
• W2013688981 hasConcept C147789679 @default.
• W2013688981 hasConcept C152365726 @default.
• W2013688981 hasConcept C178790620 @default.
• W2013688981 hasConcept C185592680 @default.
• W2013688981 hasConcept C2780694488 @default.
• W2013688981 hasConcept C32909587 @default.
• W2013688981 hasConcept C70050531 @default.
• W2013688981 hasConcept C73922627 @default.
• W2013688981 hasConcept C8010536 @default.
• W2013688981 hasConceptScore W2013688981C115624301 @default.
• W2013688981 hasConceptScore W2013688981C130188946 @default.
• W2013688981 hasConceptScore W2013688981C139287275 @default.

• next