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The shift from hard o-stem to the soft jo-stem, as outlined in the chronology above, has several theories of origin:
Holzer explains the j-suffix as originating from a substantivized possessive adjective
Schenker suggests analogical replacement after agent nouns ending in *-teľь or other words denoting leaders such as *cěsařь and *kъnędzь
Pronk-Tiethoff suggests the final *-ľь is due to the fact that Proto-Slavs likely perceived the Old High German final consonant as soft, similarly as in the loanword *grędeľь.
The word has been described as "without doubt the most famous Germanic loanword in Slavic" (Pronk-Tiethoff 2013) due to the fact that it's the only loanword in Slavic that can actually be dated, thus giving clues to the absolute dating of Proto-Slavic phonological developments. The fact that it regularly underwent historical Proto-Slavic sound laws, and that it's reflected in all three branches, is one of the chief indications to date Late Proto-Slavic (Common Slavic) to the ninth century.
However, this is comparatively late (only a century before Old Church Slavonic manuscripts were written), so other etymologies have been suggested:
Holzer derives it from the name of the Frankish ruler Charles Martel (688-741). The issue with this theory is that Charles Martel was not particularly important to the contemporary Slavs.
Stender-Petersen derives it from Proto-Germanic*kar(i)laz(“free man”) (Old High German karl(“man”)) with a semantic shift explained as "very ordinary".
These theories are generally thought of as less convincing than from Karl "Charlemagne", who was an actual king of (some) Slavs.
Vasmer, Max (1964–1973) “король”, in Oleg Trubachyov, transl., Этимологический словарь русского языка [Etymological Dictionary of the Russian Language] (in Russian), Moscow: Progress
Trubachyov, Oleg, editor (1984), “*korl'ь”, in Этимологический словарь славянских языков [Etymological dictionary of Slavic languages] (in Russian), numbers 11 (*konьcь – *kotьna(ja)), Moscow: Nauka, page 82
Pronk-Tiethoff, Saskia E. (2013) The Germanic loanwords in Proto-Slavic, Amsterdam - New York: Rodopi, →ISBN, page 111ff
References
^ Olander, Thomas (2001) “korljь”, in Common Slavic Accentological Word List, Copenhagen: Editiones Olander: “b (SA 174, 199; PR 134; MP 19)”
^ Snoj, Marko (2016) “králj”, in Slovenski etimološki slovar [Slovenian Etymology Dictionary] (in Slovene), 3rd edition, https://fran.si: “*korl'ь̏”