Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034107606> ?p ?o ?g. }
- W2034107606 endingPage "72" @default.
- W2034107606 startingPage "69" @default.
- W2034107606 abstract "An ab initio computational study of the properties of π hydrogen-bonded complex of HArF and C2H4 has been carried out at the MP2/6-311++G(2d,2p) level of theory. For comparison, the C2H4···HF complex was also studied. The T-shape complex of C2H4···HArF was found to have a larger red shift of the H–Ar stretching frequency, accompanied by a decrease in the infrared intensity of the stretching mode and larger elongation of the H–Ar bond. The insertion of an Ar atom into the HF molecule causes an increase of about 47% in the interaction energy at the QCISD theory. The charge transfer within the HAF molecule upon complexation was examined with the natural bond orbital analyses. The minima on the basis set superposition errors (BSSE)-counterpoise-corrected potential-energy surface (PES) have been determined and the results were compared with those obtained from the uncorrected PES." @default.
- W2034107606 created "2016-06-24" @default.
- W2034107606 creator A5001434589 @default.
- W2034107606 creator A5015101931 @default.
- W2034107606 creator A5023265061 @default.
- W2034107606 creator A5037816258 @default.
- W2034107606 creator A5054237111 @default.
- W2034107606 creator A5072036068 @default.
- W2034107606 date "2009-03-01" @default.
- W2034107606 modified "2023-09-26" @default.
- W2034107606 title "Theoretical study on the π hydrogen-bonded complex between HArF and ethylene" @default.
- W2034107606 cites W1638667667 @default.
- W2034107606 cites W1649473175 @default.
- W2034107606 cites W1651591353 @default.
- W2034107606 cites W1665393863 @default.
- W2034107606 cites W1963867172 @default.
- W2034107606 cites W1969927281 @default.
- W2034107606 cites W1970366613 @default.
- W2034107606 cites W1980024173 @default.
- W2034107606 cites W1994591974 @default.
- W2034107606 cites W1995383217 @default.
- W2034107606 cites W1996220798 @default.
- W2034107606 cites W1997291786 @default.
- W2034107606 cites W1997428531 @default.
- W2034107606 cites W1998413927 @default.
- W2034107606 cites W2003704291 @default.
- W2034107606 cites W2004660376 @default.
- W2034107606 cites W2014222207 @default.
- W2034107606 cites W2025074020 @default.
- W2034107606 cites W2028611695 @default.
- W2034107606 cites W2030100997 @default.
- W2034107606 cites W2035468566 @default.
- W2034107606 cites W2038300955 @default.
- W2034107606 cites W2041359055 @default.
- W2034107606 cites W2042910952 @default.
- W2034107606 cites W2049281887 @default.
- W2034107606 cites W2052341247 @default.
- W2034107606 cites W2056716711 @default.
- W2034107606 cites W2058179558 @default.
- W2034107606 cites W2060412313 @default.
- W2034107606 cites W2063562450 @default.
- W2034107606 cites W2069176624 @default.
- W2034107606 cites W2071268775 @default.
- W2034107606 cites W2086911783 @default.
- W2034107606 cites W2094646220 @default.
- W2034107606 cites W2097387863 @default.
- W2034107606 cites W2148941593 @default.
- W2034107606 cites W2149981330 @default.
- W2034107606 cites W2152306218 @default.
- W2034107606 cites W2153202581 @default.
- W2034107606 cites W2949463825 @default.
- W2034107606 cites W2952871119 @default.
- W2034107606 cites W1668543057 @default.
- W2034107606 doi "https://doi.org/10.1016/j.theochem.2008.11.019" @default.
- W2034107606 hasPublicationYear "2009" @default.
- W2034107606 type Work @default.
- W2034107606 sameAs 2034107606 @default.
- W2034107606 citedByCount "3" @default.
- W2034107606 countsByYear W20341076062012 @default.
- W2034107606 countsByYear W20341076062020 @default.
- W2034107606 crossrefType "journal-article" @default.
- W2034107606 hasAuthorship W2034107606A5001434589 @default.
- W2034107606 hasAuthorship W2034107606A5015101931 @default.
- W2034107606 hasAuthorship W2034107606A5023265061 @default.
- W2034107606 hasAuthorship W2034107606A5037816258 @default.
- W2034107606 hasAuthorship W2034107606A5054237111 @default.
- W2034107606 hasAuthorship W2034107606A5072036068 @default.
- W2034107606 hasConcept C112887158 @default.
- W2034107606 hasConcept C121332964 @default.
- W2034107606 hasConcept C125277925 @default.
- W2034107606 hasConcept C147597530 @default.
- W2034107606 hasConcept C152365726 @default.
- W2034107606 hasConcept C155860418 @default.
- W2034107606 hasConcept C159467904 @default.
- W2034107606 hasConcept C178790620 @default.
- W2034107606 hasConcept C184779094 @default.
- W2034107606 hasConcept C185592680 @default.
- W2034107606 hasConcept C2776640939 @default.
- W2034107606 hasConcept C2781311116 @default.
- W2034107606 hasConcept C2781442258 @default.
- W2034107606 hasConcept C32909587 @default.
- W2034107606 hasConcept C41999313 @default.
- W2034107606 hasConcept C65956243 @default.
- W2034107606 hasConcept C92664086 @default.
- W2034107606 hasConceptScore W2034107606C112887158 @default.
- W2034107606 hasConceptScore W2034107606C121332964 @default.
- W2034107606 hasConceptScore W2034107606C125277925 @default.
- W2034107606 hasConceptScore W2034107606C147597530 @default.
- W2034107606 hasConceptScore W2034107606C152365726 @default.
- W2034107606 hasConceptScore W2034107606C155860418 @default.
- W2034107606 hasConceptScore W2034107606C159467904 @default.
- W2034107606 hasConceptScore W2034107606C178790620 @default.
- W2034107606 hasConceptScore W2034107606C184779094 @default.
- W2034107606 hasConceptScore W2034107606C185592680 @default.
- W2034107606 hasConceptScore W2034107606C2776640939 @default.
- W2034107606 hasConceptScore W2034107606C2781311116 @default.
- W2034107606 hasConceptScore W2034107606C2781442258 @default.
- W2034107606 hasConceptScore W2034107606C32909587 @default.