FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1970163352> ?p ?o ?g. }

• W1970163352 endingPage "3517" @default.
• W1970163352 startingPage "3512" @default.
• W1970163352 abstract "The negative-valued molecular electrostatic potential (MESP) minima (Vmin) observed in the substituted carbonyl molecules are found to be a sensitive measure for the analysis of the electronic charge perturbations due to the substituents. MESP topography of eight monosubstituted aliphatic carbonyl molecules (HCOR: R = H, F, Cl, CN, OH, SH, NH2, CH3, CF3, NO2) [following Bobadova-Parvanova, P.; Galabov, B. J. Phys. Chem. A 1998, 102, 1815] is carried out at the HF-SCF/6-31G** level for assessing this scheme. The Vmin values are seen to clearly reflect the changes due to the electron donating/withdrawing substituents. The electrostatic potential for intermolecular complexation (EPIC) model is used for predicting the possible hydrogen-bonded structures of the carbonyl molecules with the hydrogen fluoride. These complexes are further optimized at the HF-SCF/6-31G** level of theory. An excellent linear correlation is obtained with EPIC energy and the corresponding optimized interaction energy of the complex. Total correction to the ab initio SCF interaction energy due to basis set superposition error and zero-point energy is found to be about 40% of the SCF interaction energy. The HF molecule binds from the nonsubstituted sides of the HCOR molecules for RH, F, Cl, CN, and CF3. On the other hand, it is seen to bind from the substituted side for ROH, SH, NH2, and CH3. The effect of substitution on the charge distribution and on hydrogen bonding is discussed." @default.
• W1970163352 created "2016-06-24" @default.
• W1970163352 creator A5004477880 @default.
• W1970163352 creator A5013723871 @default.
• W1970163352 date "1999-04-21" @default.
• W1970163352 modified "2023-10-14" @default.
• W1970163352 title "Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride" @default.
• W1970163352 cites W1492830142 @default.
• W1970163352 cites W1964090144 @default.
• W1970163352 cites W1967883224 @default.
• W1970163352 cites W1968695600 @default.
• W1970163352 cites W1972360604 @default.
• W1970163352 cites W1975259606 @default.
• W1970163352 cites W1976521756 @default.
• W1970163352 cites W1979041298 @default.
• W1970163352 cites W1979417190 @default.
• W1970163352 cites W1983801810 @default.
• W1970163352 cites W1985273146 @default.
• W1970163352 cites W1988877143 @default.
• W1970163352 cites W1991090765 @default.
• W1970163352 cites W2003034236 @default.
• W1970163352 cites W2005347185 @default.
• W1970163352 cites W2008379660 @default.
• W1970163352 cites W2009581810 @default.
• W1970163352 cites W2014891606 @default.
• W1970163352 cites W2018813469 @default.
• W1970163352 cites W2018878683 @default.
• W1970163352 cites W2021244930 @default.
• W1970163352 cites W2022950330 @default.
• W1970163352 cites W2024786574 @default.
• W1970163352 cites W2027815611 @default.
• W1970163352 cites W2031592457 @default.
• W1970163352 cites W2041449378 @default.
• W1970163352 cites W2048979255 @default.
• W1970163352 cites W2059007597 @default.
• W1970163352 cites W2067728289 @default.
• W1970163352 cites W2080172672 @default.
• W1970163352 cites W2080578030 @default.
• W1970163352 cites W2090360531 @default.
• W1970163352 cites W2091269795 @default.
• W1970163352 cites W2145065557 @default.
• W1970163352 cites W2148941593 @default.
• W1970163352 cites W2950908032 @default.
• W1970163352 cites W4252117309 @default.
• W1970163352 cites W4300611374 @default.
• W1970163352 doi "https://doi.org/10.1021/jp984541a" @default.
• W1970163352 hasPublicationYear "1999" @default.
• W1970163352 type Work @default.
• W1970163352 sameAs 1970163352 @default.
• W1970163352 citedByCount "27" @default.
• W1970163352 countsByYear W19701633522012 @default.
• W1970163352 countsByYear W19701633522014 @default.
• W1970163352 countsByYear W19701633522016 @default.
• W1970163352 countsByYear W19701633522017 @default.
• W1970163352 countsByYear W19701633522019 @default.
• W1970163352 countsByYear W19701633522021 @default.
• W1970163352 countsByYear W19701633522022 @default.
• W1970163352 countsByYear W19701633522023 @default.
• W1970163352 crossrefType "journal-article" @default.
• W1970163352 hasAuthorship W1970163352A5004477880 @default.
• W1970163352 hasAuthorship W1970163352A5013723871 @default.
• W1970163352 hasConcept C112887158 @default.
• W1970163352 hasConcept C117626034 @default.
• W1970163352 hasConcept C121332964 @default.
• W1970163352 hasConcept C147597530 @default.
• W1970163352 hasConcept C147789679 @default.
• W1970163352 hasConcept C166950319 @default.
• W1970163352 hasConcept C178790620 @default.
• W1970163352 hasConcept C184779094 @default.
• W1970163352 hasConcept C185592680 @default.
• W1970163352 hasConcept C22499117 @default.
• W1970163352 hasConcept C2776641247 @default.
• W1970163352 hasConcept C2781442258 @default.
• W1970163352 hasConcept C32909587 @default.
• W1970163352 hasConcept C512968161 @default.
• W1970163352 hasConcept C63385615 @default.
• W1970163352 hasConcept C65956243 @default.
• W1970163352 hasConcept C8010536 @default.
• W1970163352 hasConcept C93282013 @default.
• W1970163352 hasConceptScore W1970163352C112887158 @default.
• W1970163352 hasConceptScore W1970163352C117626034 @default.
• W1970163352 hasConceptScore W1970163352C121332964 @default.
• W1970163352 hasConceptScore W1970163352C147597530 @default.
• W1970163352 hasConceptScore W1970163352C147789679 @default.
• W1970163352 hasConceptScore W1970163352C166950319 @default.
• W1970163352 hasConceptScore W1970163352C178790620 @default.
• W1970163352 hasConceptScore W1970163352C184779094 @default.
• W1970163352 hasConceptScore W1970163352C185592680 @default.
• W1970163352 hasConceptScore W1970163352C22499117 @default.
• W1970163352 hasConceptScore W1970163352C2776641247 @default.
• W1970163352 hasConceptScore W1970163352C2781442258 @default.
• W1970163352 hasConceptScore W1970163352C32909587 @default.
• W1970163352 hasConceptScore W1970163352C512968161 @default.
• W1970163352 hasConceptScore W1970163352C63385615 @default.
• W1970163352 hasConceptScore W1970163352C65956243 @default.
• W1970163352 hasConceptScore W1970163352C8010536 @default.
• W1970163352 hasConceptScore W1970163352C93282013 @default.
• W1970163352 hasIssue "18" @default.

• next