FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2891592552> ?p ?o ?g. }

• W2891592552 endingPage "2250" @default.
• W2891592552 startingPage "2250" @default.
• W2891592552 abstract "Geometries, equilibrium dissociation energies (De), and intermolecular stretching, quadratic force constants (kσ) are presented for the complexes B⋯CO2, B⋯N2O, and B⋯CS2, where B is one of the following Lewis bases: CO, HCCH, H2S, HCN, H2O, PH3, and NH3. The geometries and force constants were calculated at the CCSD(T)/aug-cc-pVTZ level of theory, while generation of De employed the CCSD(T)/CBS complete basis-set extrapolation. The non-covalent, intermolecular bond in the B⋯CO2 complexes involves the interaction of the electrophilic region around the C atom of CO2 (as revealed by the molecular electrostatic surface potential (MESP) of CO2) with non-bonding or π-bonding electron pairs of B. The conclusions for the B⋯N2O series are similar, but with small geometrical distortions that can be rationalized in terms of secondary interactions. The B⋯CS2 series exhibits a different type of geometry that can be interpreted in terms of the interaction of the electrophilic region near one of the S atoms and centered on the C∞ axis of CS2 (as revealed by the MESP) with the n-pairs or π-pairs of B. The tetrel, pnictogen, and chalcogen bonds so established in B⋯CO2, B⋯N2O, and B⋯CS2, respectively, are rationalized in terms of some simple, electrostatically based rules previously enunciated for hydrogen- and halogen-bonded complexes, B⋯HX and B⋯XY. It is also shown that the dissociation energy De is directly proportional to the force constant kσ, with a constant of proportionality identical within experimental error to that found previously for many B⋯HX and B⋯XY complexes." @default.
• W2891592552 created "2018-09-27" @default.
• W2891592552 creator A5009749885 @default.
• W2891592552 creator A5015163312 @default.
• W2891592552 date "2018-09-04" @default.
• W2891592552 modified "2023-09-25" @default.
• W2891592552 title "An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations" @default.
• W2891592552 cites W1016811321 @default.
• W2891592552 cites W1965870466 @default.
• W2891592552 cites W1968092234 @default.
• W2891592552 cites W1979041298 @default.
• W2891592552 cites W1980614807 @default.
• W2891592552 cites W1982981011 @default.
• W2891592552 cites W1993427958 @default.
• W2891592552 cites W1997901467 @default.
• W2891592552 cites W2003766833 @default.
• W2891592552 cites W2010212075 @default.
• W2891592552 cites W2012458244 @default.
• W2891592552 cites W2016184685 @default.
• W2891592552 cites W2018398804 @default.
• W2891592552 cites W2027264480 @default.
• W2891592552 cites W2031026794 @default.
• W2891592552 cites W2033074915 @default.
• W2891592552 cites W2034934393 @default.
• W2891592552 cites W2042299405 @default.
• W2891592552 cites W2048767069 @default.
• W2891592552 cites W2051967069 @default.
• W2891592552 cites W2052643081 @default.
• W2891592552 cites W2053202215 @default.
• W2891592552 cites W2053227378 @default.
• W2891592552 cites W2060418086 @default.
• W2891592552 cites W2060913460 @default.
• W2891592552 cites W2063941273 @default.
• W2891592552 cites W2069006374 @default.
• W2891592552 cites W2070252161 @default.
• W2891592552 cites W2074524829 @default.
• W2891592552 cites W2082269735 @default.
• W2891592552 cites W2088779602 @default.
• W2891592552 cites W2090322974 @default.
• W2891592552 cites W2094742663 @default.
• W2891592552 cites W2115357650 @default.
• W2891592552 cites W2116581045 @default.
• W2891592552 cites W2138841461 @default.
• W2891592552 cites W2153188947 @default.
• W2891592552 cites W2615827955 @default.
• W2891592552 cites W2791497577 @default.
• W2891592552 cites W2810748258 @default.
• W2891592552 cites W2953255927 @default.
• W2891592552 doi "https://doi.org/10.3390/molecules23092250" @default.
• W2891592552 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6225110" @default.
• W2891592552 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30181450" @default.
• W2891592552 hasPublicationYear "2018" @default.
• W2891592552 type Work @default.
• W2891592552 sameAs 2891592552 @default.
• W2891592552 citedByCount "40" @default.
• W2891592552 countsByYear W28915925522019 @default.
• W2891592552 countsByYear W28915925522020 @default.
• W2891592552 countsByYear W28915925522021 @default.
• W2891592552 countsByYear W28915925522022 @default.
• W2891592552 countsByYear W28915925522023 @default.
• W2891592552 crossrefType "journal-article" @default.
• W2891592552 hasAuthorship W2891592552A5009749885 @default.
• W2891592552 hasAuthorship W2891592552A5015163312 @default.
• W2891592552 hasBestOaLocation W28915925521 @default.
• W2891592552 hasConcept C112887158 @default.
• W2891592552 hasConcept C121332964 @default.
• W2891592552 hasConcept C137277065 @default.
• W2891592552 hasConcept C147597530 @default.
• W2891592552 hasConcept C152365726 @default.
• W2891592552 hasConcept C158733187 @default.
• W2891592552 hasConcept C166950319 @default.
• W2891592552 hasConcept C178790620 @default.
• W2891592552 hasConcept C185592680 @default.
• W2891592552 hasConcept C192095803 @default.
• W2891592552 hasConcept C22499117 @default.
• W2891592552 hasConcept C23029723 @default.
• W2891592552 hasConcept C2780263894 @default.
• W2891592552 hasConcept C2781442258 @default.
• W2891592552 hasConcept C32909587 @default.
• W2891592552 hasConcept C46062151 @default.
• W2891592552 hasConcept C54101563 @default.
• W2891592552 hasConcept C62520636 @default.
• W2891592552 hasConcept C65956243 @default.
• W2891592552 hasConcept C8010536 @default.
• W2891592552 hasConceptScore W2891592552C112887158 @default.
• W2891592552 hasConceptScore W2891592552C121332964 @default.
• W2891592552 hasConceptScore W2891592552C137277065 @default.
• W2891592552 hasConceptScore W2891592552C147597530 @default.
• W2891592552 hasConceptScore W2891592552C152365726 @default.
• W2891592552 hasConceptScore W2891592552C158733187 @default.
• W2891592552 hasConceptScore W2891592552C166950319 @default.
• W2891592552 hasConceptScore W2891592552C178790620 @default.
• W2891592552 hasConceptScore W2891592552C185592680 @default.
• W2891592552 hasConceptScore W2891592552C192095803 @default.
• W2891592552 hasConceptScore W2891592552C22499117 @default.
• W2891592552 hasConceptScore W2891592552C23029723 @default.
• W2891592552 hasConceptScore W2891592552C2780263894 @default.
• W2891592552 hasConceptScore W2891592552C2781442258 @default.

• next