FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2025373004> ?p ?o ?g. }

• W2025373004 endingPage "14589" @default.
• W2025373004 startingPage "14576" @default.
• W2025373004 abstract "The electron density, ρ(r), of crystalline ammonium dinitramide (ADN) was determined from low-temperature X-ray diffraction data and electronic structure calculations. Single molecule wave functions were also computed for comparison. Bader's atoms in molecules (AIM) method was used to partition ρ(r). The same number and kinds of critical points in ρ(r) for the dinitramide ion are found in ADN as were found in previous studies of other salts with different amounts of nitro group twist. An atomic interaction line (AIL) is always observed between the two “inner” oxygens. Topological characterization of the negative Laplacian of the charge distribution (−∇2ρ(r)) was also performed to locate (3,−3) critical points in the valence-shell charge concentration (VSCC) region. Such points may be associated with the presence and location of lone pairs of electrons as predicted by the Lewis and VSEPR models. As with ρ(r), the same number of (3,−3) critical points are found in the Laplacian, −∇2ρ(r), with experimental, single-molecule B3LYP, and crystal B3LYP models, however, comparison of experimental and theoretical results show some differences in the location of these points. These differences are shown to arise mostly from limited flexibility in the multipole model used to fit ρ(r) to the experimental data. Nonetheless, both B3LYP modeling and experiment agree that there is a single (3,−3) critical point in the VSCC associated with a lone pair of electrons on the central nitrogen. The hybridization of the central nitrogen of the dinitramide ion is, therefore, sp2-like, as observed in the two biguanidinium salts, [((NH2)2C)2N][N3O4] and [((NH2)2C)2NH][N3O4]2. Despite this robust topology, the dipole moment obtained from both experiment and crystal modeling is larger than that computed for a single dinitramide ion. Significant differences in the direction of the dipole from theory and experiment are found, as are differences in the atomic charges. These are also attributed to the limited flexibility of the multipole model. Electron densities obtained from crystal wave functions demonstrate that strong hydrogen bonding polarizes the dinitramide ion, increasing the negative charge on the most strongly hydrogen bonded oxygen atom. Decomposition of the theoretical molecular dipole moment into atomic charge and atomic dipole contributions reveals that the atomic dipoles are nearly equal in both the crystal and single molecular ion. Changes in the atomic charge contribution to the molecular dipole moment principally account for the induced dipole." @default.
• W2025373004 created "2016-06-24" @default.
• W2025373004 creator A5021085197 @default.
• W2025373004 creator A5025521362 @default.
• W2025373004 creator A5033777657 @default.
• W2025373004 creator A5044873457 @default.
• W2025373004 date "2003-11-25" @default.
• W2025373004 modified "2023-09-23" @default.
• W2025373004 title "Dinitramide Ion: Robust Molecular Charge Topology Accompanies an Enhanced Dipole Moment in Its Ammonium Salt" @default.
• W2025373004 cites W133123517 @default.
• W2025373004 cites W1970097496 @default.
• W2025373004 cites W1974519564 @default.
• W2025373004 cites W1975631978 @default.
• W2025373004 cites W1979967622 @default.
• W2025373004 cites W1983436447 @default.
• W2025373004 cites W1987871021 @default.
• W2025373004 cites W1995161364 @default.
• W2025373004 cites W1998326947 @default.
• W2025373004 cites W2001193930 @default.
• W2025373004 cites W2004556167 @default.
• W2025373004 cites W2005873002 @default.
• W2025373004 cites W2012214628 @default.
• W2025373004 cites W2013935999 @default.
• W2025373004 cites W2023271753 @default.
• W2025373004 cites W2025648454 @default.
• W2025373004 cites W2028238347 @default.
• W2025373004 cites W2037308395 @default.
• W2025373004 cites W2039488424 @default.
• W2025373004 cites W2042236500 @default.
• W2025373004 cites W2043789384 @default.
• W2025373004 cites W2044841337 @default.
• W2025373004 cites W2049491900 @default.
• W2025373004 cites W2053275153 @default.
• W2025373004 cites W2069561705 @default.
• W2025373004 cites W2072882122 @default.
• W2025373004 cites W2081504104 @default.
• W2025373004 cites W2083429534 @default.
• W2025373004 cites W2090175796 @default.
• W2025373004 cites W2095563975 @default.
• W2025373004 cites W2119733444 @default.
• W2025373004 cites W2128184040 @default.
• W2025373004 cites W2143981217 @default.
• W2025373004 cites W227795698 @default.
• W2025373004 cites W259427148 @default.
• W2025373004 cites W2949140933 @default.
• W2025373004 cites W2949954716 @default.
• W2025373004 cites W313241143 @default.
• W2025373004 cites W317693782 @default.
• W2025373004 cites W331319523 @default.
• W2025373004 cites W4236230523 @default.
• W2025373004 cites W4300792623 @default.
• W2025373004 cites W56842444 @default.
• W2025373004 doi "https://doi.org/10.1021/jp036180r" @default.
• W2025373004 hasPublicationYear "2003" @default.
• W2025373004 type Work @default.
• W2025373004 sameAs 2025373004 @default.
• W2025373004 citedByCount "26" @default.
• W2025373004 countsByYear W20253730042014 @default.
• W2025373004 countsByYear W20253730042016 @default.
• W2025373004 countsByYear W20253730042017 @default.
• W2025373004 countsByYear W20253730042018 @default.
• W2025373004 countsByYear W20253730042019 @default.
• W2025373004 crossrefType "journal-article" @default.
• W2025373004 hasAuthorship W2025373004A5021085197 @default.
• W2025373004 hasAuthorship W2025373004A5025521362 @default.
• W2025373004 hasAuthorship W2025373004A5033777657 @default.
• W2025373004 hasAuthorship W2025373004A5044873457 @default.
• W2025373004 hasConcept C121332964 @default.
• W2025373004 hasConcept C145148216 @default.
• W2025373004 hasConcept C147120987 @default.
• W2025373004 hasConcept C147597530 @default.
• W2025373004 hasConcept C150708132 @default.
• W2025373004 hasConcept C173523689 @default.
• W2025373004 hasConcept C178790620 @default.
• W2025373004 hasConcept C184779094 @default.
• W2025373004 hasConcept C185592680 @default.
• W2025373004 hasConcept C32909587 @default.
• W2025373004 hasConcept C38649801 @default.
• W2025373004 hasConcept C46000676 @default.
• W2025373004 hasConcept C62520636 @default.
• W2025373004 hasConcept C8010536 @default.
• W2025373004 hasConceptScore W2025373004C121332964 @default.
• W2025373004 hasConceptScore W2025373004C145148216 @default.
• W2025373004 hasConceptScore W2025373004C147120987 @default.
• W2025373004 hasConceptScore W2025373004C147597530 @default.
• W2025373004 hasConceptScore W2025373004C150708132 @default.
• W2025373004 hasConceptScore W2025373004C173523689 @default.
• W2025373004 hasConceptScore W2025373004C178790620 @default.
• W2025373004 hasConceptScore W2025373004C184779094 @default.
• W2025373004 hasConceptScore W2025373004C185592680 @default.
• W2025373004 hasConceptScore W2025373004C32909587 @default.
• W2025373004 hasConceptScore W2025373004C38649801 @default.
• W2025373004 hasConceptScore W2025373004C46000676 @default.
• W2025373004 hasConceptScore W2025373004C62520636 @default.
• W2025373004 hasConceptScore W2025373004C8010536 @default.
• W2025373004 hasIssue "51" @default.
• W2025373004 hasLocation W20253730041 @default.
• W2025373004 hasOpenAccess W2025373004 @default.

• next