FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2041789065> ?p ?o ?g. }

• W2041789065 endingPage "592" @default.
• W2041789065 startingPage "582" @default.
• W2041789065 abstract "A structural and vibrational theoretical study for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G*, B3LYP/6-311G*, and B3LYP/6-311+G* levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V–O and V ← O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM)." @default.
• W2041789065 created "2016-06-24" @default.
• W2041789065 creator A5002074035 @default.
• W2041789065 creator A5017178344 @default.
• W2041789065 creator A5066538348 @default.
• W2041789065 date "2009-03-01" @default.
• W2041789065 modified "2023-10-08" @default.
• W2041789065 title "DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO₃)₃" @default.
• W2041789065 cites W1006388497 @default.
• W2041789065 cites W1513933774 @default.
• W2041789065 cites W1675998588 @default.
• W2041789065 cites W1969169061 @default.
• W2041789065 cites W1971911283 @default.
• W2041789065 cites W1977122528 @default.
• W2041789065 cites W1977703960 @default.
• W2041789065 cites W1983436447 @default.
• W2041789065 cites W1984599229 @default.
• W2041789065 cites W1988732602 @default.
• W2041789065 cites W1990835898 @default.
• W2041789065 cites W1991127835 @default.
• W2041789065 cites W1995693911 @default.
• W2041789065 cites W1996082003 @default.
• W2041789065 cites W1997721641 @default.
• W2041789065 cites W1999175966 @default.
• W2041789065 cites W2001056244 @default.
• W2041789065 cites W2002194503 @default.
• W2041789065 cites W2005540191 @default.
• W2041789065 cites W2015259062 @default.
• W2041789065 cites W2018094450 @default.
• W2041789065 cites W2023271753 @default.
• W2041789065 cites W2028091184 @default.
• W2041789065 cites W2030786398 @default.
• W2041789065 cites W2032717755 @default.
• W2041789065 cites W2037462553 @default.
• W2041789065 cites W2038767330 @default.
• W2041789065 cites W2041114984 @default.
• W2041789065 cites W2056228779 @default.
• W2041789065 cites W2063175284 @default.
• W2041789065 cites W2063222925 @default.
• W2041789065 cites W2080127748 @default.
• W2041789065 cites W2082519353 @default.
• W2041789065 cites W2084130222 @default.
• W2041789065 cites W2092378388 @default.
• W2041789065 cites W2101018086 @default.
• W2041789065 cites W2130733228 @default.
• W2041789065 cites W2143981217 @default.
• W2041789065 cites W4246419632 @default.
• W2041789065 doi "https://doi.org/10.1002/zaac.200801244" @default.
• W2041789065 hasPublicationYear "2009" @default.
• W2041789065 type Work @default.
• W2041789065 sameAs 2041789065 @default.
• W2041789065 citedByCount "7" @default.
• W2041789065 countsByYear W20417890652012 @default.
• W2041789065 countsByYear W20417890652013 @default.
• W2041789065 countsByYear W20417890652022 @default.
• W2041789065 crossrefType "journal-article" @default.
• W2041789065 hasAuthorship W2041789065A5002074035 @default.
• W2041789065 hasAuthorship W2041789065A5017178344 @default.
• W2041789065 hasAuthorship W2041789065A5066538348 @default.
• W2041789065 hasConcept C115624301 @default.
• W2041789065 hasConcept C120665830 @default.
• W2041789065 hasConcept C121332964 @default.
• W2041789065 hasConcept C130188946 @default.
• W2041789065 hasConcept C147597530 @default.
• W2041789065 hasConcept C147789679 @default.
• W2041789065 hasConcept C152365726 @default.
• W2041789065 hasConcept C178516000 @default.
• W2041789065 hasConcept C178790620 @default.
• W2041789065 hasConcept C185592680 @default.
• W2041789065 hasConcept C198394728 @default.
• W2041789065 hasConcept C24123453 @default.
• W2041789065 hasConcept C32758168 @default.
• W2041789065 hasConcept C32909587 @default.
• W2041789065 hasConcept C40003534 @default.
• W2041789065 hasConcept C62520636 @default.
• W2041789065 hasConcept C8010536 @default.
• W2041789065 hasConceptScore W2041789065C115624301 @default.
• W2041789065 hasConceptScore W2041789065C120665830 @default.
• W2041789065 hasConceptScore W2041789065C121332964 @default.
• W2041789065 hasConceptScore W2041789065C130188946 @default.
• W2041789065 hasConceptScore W2041789065C147597530 @default.
• W2041789065 hasConceptScore W2041789065C147789679 @default.
• W2041789065 hasConceptScore W2041789065C152365726 @default.
• W2041789065 hasConceptScore W2041789065C178516000 @default.
• W2041789065 hasConceptScore W2041789065C178790620 @default.
• W2041789065 hasConceptScore W2041789065C185592680 @default.
• W2041789065 hasConceptScore W2041789065C198394728 @default.
• W2041789065 hasConceptScore W2041789065C24123453 @default.
• W2041789065 hasConceptScore W2041789065C32758168 @default.
• W2041789065 hasConceptScore W2041789065C32909587 @default.
• W2041789065 hasConceptScore W2041789065C40003534 @default.
• W2041789065 hasConceptScore W2041789065C62520636 @default.
• W2041789065 hasConceptScore W2041789065C8010536 @default.
• W2041789065 hasIssue "3" @default.
• W2041789065 hasLocation W20417890651 @default.
• W2041789065 hasOpenAccess W2041789065 @default.
• W2041789065 hasPrimaryLocation W20417890651 @default.
• W2041789065 hasRelatedWork W111373555 @default.

• next