FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022802214> ?p ?o ?g. }

• W2022802214 endingPage "15" @default.
• W2022802214 startingPage "1" @default.
• W2022802214 abstract "The energies and structures of the staggered conformers of 2-aminoethanol are reported. In addition, this paper contains the results of a Mulliken population analysis and the dipole moments for all calculated conformations. The geometry optimizations were carried out at the 6–31G∗ level, while for single-point calculations the 6–311G∗∗ basis set was used; electron correlation was included by means of second-order Møller-Plesset perturbation theory. In agreement with previous theoretical investigations and with experimental work, the g' Gg' conformer (torsional descriptors for the sequence: lone pair-NCCOH) was found to be the lowest energy structure at each level of calculation. However, the inclusion of electron correlation significantly affects the ordering of the energies of the other conformations. Both the geometrical trends and the results of the Mulliken population analysis indicate that hydrogen bonding is an important structural feature in the six most stable forms of 2-aminoethanol. The two lowest energy structures are characterized by an OH … N bond while the next most stable forms are NH … O bonded species. The relative energies obtained in this work can provide a reliable basis for the development of a set of NCCO torsional parameters in molecular mechanics." @default.
• W2022802214 created "2016-06-24" @default.
• W2022802214 creator A5001079611 @default.
• W2022802214 creator A5003689552 @default.
• W2022802214 creator A5061454671 @default.
• W2022802214 creator A5065096568 @default.
• W2022802214 date "1989-11-01" @default.
• W2022802214 modified "2023-10-17" @default.
• W2022802214 title "Ab initio analysis of 2-aminoethanol conformers, including electron correlation corrections for the energy" @default.
• W2022802214 cites W1517467250 @default.
• W2022802214 cites W1964112344 @default.
• W2022802214 cites W1965737335 @default.
• W2022802214 cites W1967819830 @default.
• W2022802214 cites W1971586330 @default.
• W2022802214 cites W1975334538 @default.
• W2022802214 cites W1984206299 @default.
• W2022802214 cites W1988257498 @default.
• W2022802214 cites W1995702901 @default.
• W2022802214 cites W2013590886 @default.
• W2022802214 cites W2017796271 @default.
• W2022802214 cites W2024768500 @default.
• W2022802214 cites W2035296604 @default.
• W2022802214 cites W2037895131 @default.
• W2022802214 cites W2041638743 @default.
• W2022802214 cites W2049341212 @default.
• W2022802214 cites W2063295061 @default.
• W2022802214 cites W2072666161 @default.
• W2022802214 cites W2084040958 @default.
• W2022802214 cites W2084189499 @default.
• W2022802214 cites W2084534775 @default.
• W2022802214 cites W2085657143 @default.
• W2022802214 cites W2087242220 @default.
• W2022802214 cites W2092154828 @default.
• W2022802214 cites W2095296924 @default.
• W2022802214 cites W2142829627 @default.
• W2022802214 cites W2158822389 @default.
• W2022802214 cites W2171093181 @default.
• W2022802214 cites W2316712071 @default.
• W2022802214 cites W2319638845 @default.
• W2022802214 cites W2951584411 @default.
• W2022802214 cites W3004882977 @default.
• W2022802214 doi "https://doi.org/10.1016/0166-1280(89)87058-7" @default.
• W2022802214 hasPublicationYear "1989" @default.
• W2022802214 type Work @default.
• W2022802214 sameAs 2022802214 @default.
• W2022802214 citedByCount "22" @default.
• W2022802214 countsByYear W20228022142012 @default.
• W2022802214 countsByYear W20228022142013 @default.
• W2022802214 countsByYear W20228022142014 @default.
• W2022802214 crossrefType "journal-article" @default.
• W2022802214 hasAuthorship W2022802214A5001079611 @default.
• W2022802214 hasAuthorship W2022802214A5003689552 @default.
• W2022802214 hasAuthorship W2022802214A5061454671 @default.
• W2022802214 hasAuthorship W2022802214A5065096568 @default.
• W2022802214 hasConcept C121332964 @default.
• W2022802214 hasConcept C144024400 @default.
• W2022802214 hasConcept C147120987 @default.
• W2022802214 hasConcept C147597530 @default.
• W2022802214 hasConcept C149923435 @default.
• W2022802214 hasConcept C152365726 @default.
• W2022802214 hasConcept C173523689 @default.
• W2022802214 hasConcept C178790620 @default.
• W2022802214 hasConcept C183971685 @default.
• W2022802214 hasConcept C185592680 @default.
• W2022802214 hasConcept C18705241 @default.
• W2022802214 hasConcept C2781442258 @default.
• W2022802214 hasConcept C2908647359 @default.
• W2022802214 hasConcept C32909587 @default.
• W2022802214 hasConcept C35052450 @default.
• W2022802214 hasConcept C41999313 @default.
• W2022802214 hasConcept C62520636 @default.
• W2022802214 hasConcept C65956243 @default.
• W2022802214 hasConcept C7214806 @default.
• W2022802214 hasConceptScore W2022802214C121332964 @default.
• W2022802214 hasConceptScore W2022802214C144024400 @default.
• W2022802214 hasConceptScore W2022802214C147120987 @default.
• W2022802214 hasConceptScore W2022802214C147597530 @default.
• W2022802214 hasConceptScore W2022802214C149923435 @default.
• W2022802214 hasConceptScore W2022802214C152365726 @default.
• W2022802214 hasConceptScore W2022802214C173523689 @default.
• W2022802214 hasConceptScore W2022802214C178790620 @default.
• W2022802214 hasConceptScore W2022802214C183971685 @default.
• W2022802214 hasConceptScore W2022802214C185592680 @default.
• W2022802214 hasConceptScore W2022802214C18705241 @default.
• W2022802214 hasConceptScore W2022802214C2781442258 @default.
• W2022802214 hasConceptScore W2022802214C2908647359 @default.
• W2022802214 hasConceptScore W2022802214C32909587 @default.
• W2022802214 hasConceptScore W2022802214C35052450 @default.
• W2022802214 hasConceptScore W2022802214C41999313 @default.
• W2022802214 hasConceptScore W2022802214C62520636 @default.
• W2022802214 hasConceptScore W2022802214C65956243 @default.
• W2022802214 hasConceptScore W2022802214C7214806 @default.
• W2022802214 hasLocation W20228022141 @default.
• W2022802214 hasOpenAccess W2022802214 @default.
• W2022802214 hasPrimaryLocation W20228022141 @default.
• W2022802214 hasRelatedWork W1971655659 @default.
• W2022802214 hasRelatedWork W1999962292 @default.
• W2022802214 hasRelatedWork W2006434374 @default.

• next