{"@context":"http://iiif.io/api/presentation/2/context.json","@type":"sc:Manifest","@id":"https://iiif.quartexcollections.com/wesleyan/iiif/3cefcafb-e012-4192-a72f-a56d08d0ee3b/manifest","label":"m2023-g761","metadata":[{"label":"Title","value":"An approximation to the complete active space method for conjugated systems with heteroatoms"},{"label":"Subject","value":["Bioconjugates","Cyclic compounds"]},{"label":"Rights","value":["In Copyright"]},{"label":"Repository","value":["University Archives"]},{"label":"Language","value":["English"]},{"label":"Item Information","value":"<a href=\"https://onesearch.wesleyan.edu/permalink/01CTW_WU/12cbh08/alma9933182477603768\" target=\"_blank\">M2023 G761</a>"},{"label":"Held By","value":"Wesleyan University Library, Wesleyan University, Middletown, CT, USA"},{"label":"Group","value":["Theses & Dissertations"]},{"label":"Name(s)","value":["Grant, Caitlin Eileen (creator)"]},{"label":"Administrative Note","value":"Node ID: 33995<br>Author Contact: cegrant@wesleyan.edu<br>Local Identifier: 1642"},{"label":"Author-supplied Keywords","value":["Computational chemistry","Heteroatom","Conjugated","CAS","Complete active space"]},{"label":"Degree","value":["Master of Arts"]},{"label":"Description","value":"<p>When looking at a conjugated system, can the heteroatoms be ignored? An approximation to the Complete Active Space SCF method was investigated for conjugated systems with heteroatoms. This approximation consisted of placing the heteroatom orbitals into their own independent active space, and running multiple smaller calculations. The focus of this study is on structures with only sigma bonding to the heteroatom. This approximation results in a small error in energy for individual molecules and for reaction energies. Specifically, an error of less than 15 millihartrees for all cases with an average of 3.75 millihartrees. For context, the same molecules have an average error of 77.22 millihartrees using Hartree-Fock. The wavefunction from this approximation was also calculated to be very close, with an overlap of over 99% in each case. Each calculation was compared to a hydrocarbon counterpart calculation, showing that the heteroatom is integral to the great accuracy of this approximation. The advantage to this method is that it can closely approximate a computationally difficult calculation for a much larger selection of molecules for a significantly cheaper computational cost. This method was also applied to successfully approximate reaction energies, and the reaction energy was also analyzed for the relative stabilization due to conjugation.</p>"},{"label":"Digital Identifier","value":"m2023-g761"},{"label":"Thesis Advisor(s)","value":["Jiménez-Hoyos, Carlos Alberto"]},{"label":"Digital Object Identifier (DOI)","value":"https://doi.org/10.14418/wes01.2.379"},{"label":"Discipline","value":["Chemistry"]},{"label":"Date","value":"May 8, 2023"},{"label":"EDTF Date","value":"D:00 M:00 Y:2023"},{"label":"Extent","value":"iii, 29 pages, 5 pages of supplementary information : charts ; 28 cm"},{"label":"File Format","value":["application/pdf"]},{"label":"Genre","value":["masters theses"]},{"label":"Digital Origin","value":["born digital"]},{"label":"Type","value":["Text"]}],"description":"An approximation to the complete active space method for conjugated systems with 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