Matches in SemOpenAlex for { <https://semopenalex.org/work/W1969131579> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W1969131579 endingPage "3512" @default.
- W1969131579 startingPage "3512" @default.
- W1969131579 abstract "The electronic properties of the benzene molecule, for example its quadrupole moment and the electric field gradients (EFG's) at the H nuclei, are of fundamental importance in theoretical and experimental chemistry. With this in mind, single-crystal X-ray diffraction data on C(6)H(6) were collected with a charge-coupled device detector at T approximately 110 K. As accurate modelling of the thermal motion in the crystal was regarded as vital, especially for the hydrogen atoms, anisotropic-displacement parameters (ADP's) for the C and H atoms in C(6)H(6) were derived in a straightforward fashion from analysis of the temperature dependence of ADP's for the C and D atoms in C(6)D(6) at 15 K and 123 K obtained by neutron diffraction. Agreement between C-atom ADP's derived from thermal-motion analysis of neutron data and those obtained from multipole refinement by using the X-ray data is extraordinarily good; this gives confidence in the modelling of vibrational motion for the H atoms. The molecular quadrupole moment derived from the total charge density of the molecule in the crystal is (-29.7+/-2.4)x10(-40) C m(2), in excellent agreement with measurements made in the gas phase and in solution. The average deuterium nuclear quadrupole coupling constant (DQCC) derived from EFG tensors at H atoms is 182+/-17 kHz, also in excellent agreement with independent measurements. The strategy employed in this work may be of more general applicability for future accurate electron density studies." @default.
- W1969131579 created "2016-06-24" @default.
- W1969131579 creator A5011671870 @default.
- W1969131579 creator A5034622548 @default.
- W1969131579 creator A5049877920 @default.
- W1969131579 creator A5073991542 @default.
- W1969131579 creator A5077870915 @default.
- W1969131579 creator A5081834562 @default.
- W1969131579 date "2002-08-02" @default.
- W1969131579 modified "2023-10-18" @default.
- W1969131579 title "Electron Distribution and Molecular Motion in Crystalline Benzene: An Accurate Experimental Study Combining CCD X-ray Data on C6H6 with Multitemperature Neutron-Diffraction Results on C6D6" @default.
- W1969131579 doi "https://doi.org/10.1002/1521-3765(20020802)8:15<3512::aid-chem3512>3.0.co;2-z" @default.
- W1969131579 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12203331" @default.
- W1969131579 hasPublicationYear "2002" @default.
- W1969131579 type Work @default.
- W1969131579 sameAs 1969131579 @default.
- W1969131579 citedByCount "51" @default.
- W1969131579 countsByYear W19691315792012 @default.
- W1969131579 countsByYear W19691315792013 @default.
- W1969131579 countsByYear W19691315792014 @default.
- W1969131579 countsByYear W19691315792015 @default.
- W1969131579 countsByYear W19691315792016 @default.
- W1969131579 countsByYear W19691315792018 @default.
- W1969131579 countsByYear W19691315792019 @default.
- W1969131579 countsByYear W19691315792020 @default.
- W1969131579 countsByYear W19691315792021 @default.
- W1969131579 countsByYear W19691315792022 @default.
- W1969131579 countsByYear W19691315792023 @default.
- W1969131579 crossrefType "journal-article" @default.
- W1969131579 hasAuthorship W1969131579A5011671870 @default.
- W1969131579 hasAuthorship W1969131579A5034622548 @default.
- W1969131579 hasAuthorship W1969131579A5049877920 @default.
- W1969131579 hasAuthorship W1969131579A5073991542 @default.
- W1969131579 hasAuthorship W1969131579A5077870915 @default.
- W1969131579 hasAuthorship W1969131579A5081834562 @default.
- W1969131579 hasConcept C113196181 @default.
- W1969131579 hasConcept C115624301 @default.
- W1969131579 hasConcept C121332964 @default.
- W1969131579 hasConcept C150708132 @default.
- W1969131579 hasConcept C184779094 @default.
- W1969131579 hasConcept C185592680 @default.
- W1969131579 hasConcept C199360897 @default.
- W1969131579 hasConcept C2781285689 @default.
- W1969131579 hasConcept C39984356 @default.
- W1969131579 hasConcept C41008148 @default.
- W1969131579 hasConcept C41999313 @default.
- W1969131579 hasConcept C43617362 @default.
- W1969131579 hasConcept C52765159 @default.
- W1969131579 hasConcept C62520636 @default.
- W1969131579 hasConcept C73585123 @default.
- W1969131579 hasConcept C8010536 @default.
- W1969131579 hasConceptScore W1969131579C113196181 @default.
- W1969131579 hasConceptScore W1969131579C115624301 @default.
- W1969131579 hasConceptScore W1969131579C121332964 @default.
- W1969131579 hasConceptScore W1969131579C150708132 @default.
- W1969131579 hasConceptScore W1969131579C184779094 @default.
- W1969131579 hasConceptScore W1969131579C185592680 @default.
- W1969131579 hasConceptScore W1969131579C199360897 @default.
- W1969131579 hasConceptScore W1969131579C2781285689 @default.
- W1969131579 hasConceptScore W1969131579C39984356 @default.
- W1969131579 hasConceptScore W1969131579C41008148 @default.
- W1969131579 hasConceptScore W1969131579C41999313 @default.
- W1969131579 hasConceptScore W1969131579C43617362 @default.
- W1969131579 hasConceptScore W1969131579C52765159 @default.
- W1969131579 hasConceptScore W1969131579C62520636 @default.
- W1969131579 hasConceptScore W1969131579C73585123 @default.
- W1969131579 hasConceptScore W1969131579C8010536 @default.
- W1969131579 hasIssue "15" @default.
- W1969131579 hasLocation W19691315791 @default.
- W1969131579 hasLocation W19691315792 @default.
- W1969131579 hasOpenAccess W1969131579 @default.
- W1969131579 hasPrimaryLocation W19691315791 @default.
- W1969131579 hasRelatedWork W1986464692 @default.
- W1969131579 hasRelatedWork W2005736635 @default.
- W1969131579 hasRelatedWork W2011336203 @default.
- W1969131579 hasRelatedWork W2019737733 @default.
- W1969131579 hasRelatedWork W2049053302 @default.
- W1969131579 hasRelatedWork W2062955524 @default.
- W1969131579 hasRelatedWork W2101773487 @default.
- W1969131579 hasRelatedWork W2171922074 @default.
- W1969131579 hasRelatedWork W2785159849 @default.
- W1969131579 hasRelatedWork W3110455270 @default.
- W1969131579 hasVolume "8" @default.
- W1969131579 isParatext "false" @default.
- W1969131579 isRetracted "false" @default.
- W1969131579 magId "1969131579" @default.
- W1969131579 workType "article" @default.