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Phys."],"abstract":"<jats:p>\n                    <jats:italic>Ab initio<\/jats:italic>\n                    MD study in explicit 1,4-dioxane\u2013H\n                    <jats:sub>2<\/jats:sub>\n                    O solvent reveals that Rh(\n                    <jats:sc>i<\/jats:sc>\n                    )\/phbod complex of 2-cyclohexenone forms energetically favourable H-bonds with a small H\n                    <jats:sub>2<\/jats:sub>\n                    O cluster with or without H\n                    <jats:sub>3<\/jats:sub>\n                    BO\n                    <jats:sub>3<\/jats:sub>\n                    while H-bond with H\n                    <jats:sub>3<\/jats:sub>\n                    BO\n                    <jats:sub>3<\/jats:sub>\n                    alone is energetically disfavoured.\n                  <\/jats:p>","DOI":"10.1039\/d3cp00830d","type":"journal-article","created":{"date-parts":[[2023,5,15]],"date-time":"2023-05-15T04:01:30Z","timestamp":1684123290000},"page":"15354-15361","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Realistic modelling of hydrogen bonding of 2-cyclohexenone with H\n                    <sub>2<\/sub>\n                    O and H\n                    <sub>3<\/sub>\n                    BO\n                    <sub>3<\/sub>\n                    in the outer coordination sphere of a chiral diene\/Rh(\n                    <scp>i<\/scp>\n                    ) complex by\n                    <i>ab initio<\/i>\n                    molecular dynamics"],"prefix":"10.1039","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0607-9288","authenticated-orcid":false,"given":"Eric Assen B.","family":"Kantchev","sequence":"first","affiliation":[{"name":"Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd, Sofia 1164, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6315-8591","authenticated-orcid":false,"given":"Petko S.","family":"Petkov","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd, Sofia 1164, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2023]]},"reference":[{"key":"D3CP00830D\/cit1a\/1","volume-title":"A Chemist's Guide to Density Functional Theory","author":"Koch","year":"2000","unstructured":"W.Koch  and  M. 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