Matches in SemOpenAlex for { <https://semopenalex.org/work/W2892292080> ?p ?o ?g. }
Showing items 1 to 80 of
80
with 100 items per page.
- W2892292080 abstract "The main object of the present work has been to calculate nuclear magnetic shieldings for [11]B, [13]C, [14]N (or [15]N), [17]O and [19]F nuclei in a wide variety of organic and inorganic molecules with a view to the understanding of the various electronic factors influencing the observed shieldings. In Chapter 1, current theories of nuclear magnetic shielding are briefly reviewed. A survey of various semi-empirical molecular orbital treatments of magnetic shielding is presented in Chapter 2 with particular emphasis on those employed in the present work, namely Pople's GIAO-MO procedure and the 'Uncoupled Hartree-Fock' method. In Chapters 3-6, Pople's GIAO-MO method has been successfully applied for the calculation of chemical shifts, shielding constants and their anisotropies for B, C, N, 0 and F nuclei in a variety of electronic environments. Reasonable agreement with experimental data is obtained in most cases. The results of comparable calculations based on the 'Uncoupled Hartree-Fock' method are also reported for comparison purposes. Finally, by means of selected examples, it has been demonstrated that a study of contributions to the paramagnetic shielding tensor due to variolas singlet electronic transitions may lead to a better understanding of the various factors governing the observed shieldings." @default.
- W2892292080 created "2018-09-27" @default.
- W2892292080 creator A5069413159 @default.
- W2892292080 date "1977-01-01" @default.
- W2892292080 modified "2023-09-24" @default.
- W2892292080 title "Some molecular orbital calculations of NMR chemical shifts" @default.
- W2892292080 cites W1968570399 @default.
- W2892292080 hasPublicationYear "1977" @default.
- W2892292080 type Work @default.
- W2892292080 sameAs 2892292080 @default.
- W2892292080 citedByCount "0" @default.
- W2892292080 crossrefType "dissertation" @default.
- W2892292080 hasAuthorship W2892292080A5069413159 @default.
- W2892292080 hasConcept C105795698 @default.
- W2892292080 hasConcept C111429119 @default.
- W2892292080 hasConcept C121332964 @default.
- W2892292080 hasConcept C124712363 @default.
- W2892292080 hasConcept C136197465 @default.
- W2892292080 hasConcept C139358910 @default.
- W2892292080 hasConcept C147597530 @default.
- W2892292080 hasConcept C147789679 @default.
- W2892292080 hasConcept C178790620 @default.
- W2892292080 hasConcept C181500209 @default.
- W2892292080 hasConcept C184779094 @default.
- W2892292080 hasConcept C185592680 @default.
- W2892292080 hasConcept C2265751 @default.
- W2892292080 hasConcept C26873012 @default.
- W2892292080 hasConcept C32909587 @default.
- W2892292080 hasConcept C33062035 @default.
- W2892292080 hasConcept C33923547 @default.
- W2892292080 hasConcept C62520636 @default.
- W2892292080 hasConcept C85725439 @default.
- W2892292080 hasConcept C86025842 @default.
- W2892292080 hasConceptScore W2892292080C105795698 @default.
- W2892292080 hasConceptScore W2892292080C111429119 @default.
- W2892292080 hasConceptScore W2892292080C121332964 @default.
- W2892292080 hasConceptScore W2892292080C124712363 @default.
- W2892292080 hasConceptScore W2892292080C136197465 @default.
- W2892292080 hasConceptScore W2892292080C139358910 @default.
- W2892292080 hasConceptScore W2892292080C147597530 @default.
- W2892292080 hasConceptScore W2892292080C147789679 @default.
- W2892292080 hasConceptScore W2892292080C178790620 @default.
- W2892292080 hasConceptScore W2892292080C181500209 @default.
- W2892292080 hasConceptScore W2892292080C184779094 @default.
- W2892292080 hasConceptScore W2892292080C185592680 @default.
- W2892292080 hasConceptScore W2892292080C2265751 @default.
- W2892292080 hasConceptScore W2892292080C26873012 @default.
- W2892292080 hasConceptScore W2892292080C32909587 @default.
- W2892292080 hasConceptScore W2892292080C33062035 @default.
- W2892292080 hasConceptScore W2892292080C33923547 @default.
- W2892292080 hasConceptScore W2892292080C62520636 @default.
- W2892292080 hasConceptScore W2892292080C85725439 @default.
- W2892292080 hasConceptScore W2892292080C86025842 @default.
- W2892292080 hasLocation W28922920801 @default.
- W2892292080 hasOpenAccess W2892292080 @default.
- W2892292080 hasPrimaryLocation W28922920801 @default.
- W2892292080 hasRelatedWork W1489406098 @default.
- W2892292080 hasRelatedWork W1558690585 @default.
- W2892292080 hasRelatedWork W1988057572 @default.
- W2892292080 hasRelatedWork W1988370544 @default.
- W2892292080 hasRelatedWork W2005275057 @default.
- W2892292080 hasRelatedWork W2012370553 @default.
- W2892292080 hasRelatedWork W2016003937 @default.
- W2892292080 hasRelatedWork W2024887522 @default.
- W2892292080 hasRelatedWork W2027271336 @default.
- W2892292080 hasRelatedWork W2027323654 @default.
- W2892292080 hasRelatedWork W2035204141 @default.
- W2892292080 hasRelatedWork W2048320705 @default.
- W2892292080 hasRelatedWork W2052266830 @default.
- W2892292080 hasRelatedWork W2080576683 @default.
- W2892292080 hasRelatedWork W2084619794 @default.
- W2892292080 hasRelatedWork W2609027558 @default.
- W2892292080 hasRelatedWork W2776298899 @default.
- W2892292080 hasRelatedWork W2889619524 @default.
- W2892292080 hasRelatedWork W3102256549 @default.
- W2892292080 hasRelatedWork W2725072725 @default.
- W2892292080 isParatext "false" @default.
- W2892292080 isRetracted "false" @default.
- W2892292080 magId "2892292080" @default.
- W2892292080 workType "dissertation" @default.