Title | Doprinos d-karaktera u ds-hibridnim orbitalama i utjecaj na kut među njima |
Author | Damir Kalaba |
Mentor(s) | Renata Odžak (thesis advisor)
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Abstract | Rad polazi od povezanosti p-karaktera sp n -hibridnih orbitala i kutova između njih. Ta povezanost je egzaktno predočena Coulsonovim teoremom. U radu se, potom, problematizira povezanost d-karaktera d n s-hibridnih orbitala i kutova između njih. Naši izračuni su pokazali da formula koja se koristi u literaturi, za određivanje d-karaktera hibridnih orbitala na osnovi kutova između njih, ima niz manjkavosti. Koristeći spomenutu formulu dobivali su se proturječni rezultati kako kod stvarnih molekula tako i kod hipotetskih modela. Uveden je pojam ˝nehomogene˝ hibridne orbitale i drugačije su definirani parametri u formuli. Ta nova formula je, kod onih specija kod kojih je uočena greška dosadašnjoj formuli, dala vrijednosti međuveznih kutova koje su se slagale s eksperimentalnim vrijednostima. U radu je na više mjesta korišteno računalo pomoću kojega je u višemilijunskim iteracijama, s vrlo malim promjenama određenih parametara, izračunat udio d-orbitala u pojedinim polovicama hibridnih orbitala zadanih specija i time su ugođeni parametri u novoj formuli za izračun kutova. Koliki je daljni doseg nove formule, odnosno njezina fleksibilnost, ostaje provjeriti na većem broju eksperimentalno izmjerenih međuveznih kutova drugih specija. |
Keywords | angles between hybrid orbitals p- and d-character of hybrid orbitals Bent's rule Coulson theorem ˝homogeneous˝ and ˝non-homogeneous˝ hybrid orbitals |
Parallel title (English) | The contribution of d-character in ds-hybrid orbitals and impact on the angle between them |
Committee Members | Renata Odžak (committee chairperson) Maja Pavela Vrančić (committee member) Ivica Ljubenkov (committee member)
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Granter | University of Split University of Split, Faculty of science |
Lower level organizational units | Department of Chemistry |
Place | Split |
State | Croatia |
Scientific field, discipline, subdiscipline | NATURAL SCIENCES Chemistry
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Study programme type | university |
Study level | graduate |
Study programme | Biology and Chemistry; specializations in: major in teaching |
Study specialization | major in teaching |
Academic title abbreviation | mag. educ. biol. et chem. |
Genre | master's thesis |
Language | Croatian |
Defense date | 2016-07-15 |
Parallel abstract (English) | This paper is based on the connection between the p-character of sp n -hybrid orbitals and the angles between them. This connection is exactly presented by the Coulson theorem. The paper, then, discusses the connection between the d-character of d n s-hybrid orbitals and the angles between them. Our calculations show that the formula used in the literature, for determining d-characters of hybrid orbitals based on the angle between them, has a number of shortcomings. Using the mentioned formula we got contradictory results both in real molecules and hypothetical models. We introduced the concept of ˝non-homogeneous˝ hybrid orbitals and other parameters defined in the formula. This new formula, for those species for which we have identified the error in the current formula, gives values of angles which match to experimental values. In this paper, at many points we used computer to calculate, in multimillion iterations, with very little changes of certain parameters, the share of d-orbitals in halfs of hybrid orbitals in given species and thereby adjust the parameters of the new formula to calculating angles. How far is the range of the new formula, and its flexibility, remains to be checked with a large number of experimentally measured angles in other species. |
Parallel keywords (Croatian) | međuvezni kut p- i d-karakter hibridnih orbitala Bentovo pravilo Coulsonov teorem ˝homogena˝ i ˝nehomogena˝ hibridna orbitala |
Resource type | text |
Access condition | Access restricted to students and staff of home institution |
Terms of use |  |
URN:NBN | https://urn.nsk.hr/urn:nbn:hr:166:853596 |
Committer | Katarina Žužić |