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• W2024931401 abstract "The structures and electronic relationship of 9-, 10-, 11-, and 12-vertex closo and hypercloso (isocloso) metallaboranes are explored using DFT calculations. The role of the transition metal in stabilizing the hypercloso borane structures is explained using the concept of orbital compatibility. The hypercloso structures, C6H6MBn−1Hn−1 (n = 9−12; M = Fe, Ru, and Os) are taken as model complexes. Calculations on metal free polyhedral borane BnHn suggest that n vertex hypercloso structures need only n skeleton electron pairs (SEPs), but the structure will have one or more six-degree vertices, whereas the corresponding closo structures with n + 1 SEPs have only four- and five-degree vertices. This high-degree vertex of hypercloso structures can be effectively occupied by transition metal fragments with their highly diffused orbitals. Calculations further show that a heavy transition metal with more diffused orbitals prefers over a light transition metal to form hypercloso geometry. This is in accordance with the fact that there are more experimentally characterized hypercloso structures with the heavy transition metals. The size of the exohedral ligands attached to the metal atom also plays a role in deciding the stability of the hypercloso structure. The interaction between the borane and the metal fragments in the hypercloso geometry is analyzed using the fragment molecular orbital approach. The interconversion of the closo and hypercloso structures by the addition and removal of the electrons is also discussed in terms of the correlation diagrams." @default.
• W2024931401 created "2016-06-24" @default.
• W2024931401 creator A5067380080 @default.
• W2024931401 creator A5076309840 @default.
• W2024931401 date "2009-07-14" @default.
• W2024931401 modified "2023-10-18" @default.
• W2024931401 title "<i>Closo</i> versus <i>Hypercloso</i> Metallaboranes: A DFT Study" @default.
• W2024931401 cites W1963648425 @default.
• W2024931401 cites W1963951169 @default.
• W2024931401 cites W1965340842 @default.
• W2024931401 cites W1968350879 @default.
• W2024931401 cites W1968603835 @default.
• W2024931401 cites W1969814208 @default.
• W2024931401 cites W1974597326 @default.
• W2024931401 cites W1974818110 @default.
• W2024931401 cites W1975546033 @default.
• W2024931401 cites W1975669142 @default.
• W2024931401 cites W1977119888 @default.
• W2024931401 cites W1978425423 @default.
• W2024931401 cites W1980409727 @default.
• W2024931401 cites W1982486435 @default.
• W2024931401 cites W1983943228 @default.
• W2024931401 cites W1984604898 @default.
• W2024931401 cites W1985548668 @default.
• W2024931401 cites W1993135881 @default.
• W2024931401 cites W1993880883 @default.
• W2024931401 cites W1994443593 @default.
• W2024931401 cites W1997785659 @default.
• W2024931401 cites W1998080409 @default.
• W2024931401 cites W1998775105 @default.
• W2024931401 cites W1999688823 @default.
• W2024931401 cites W2002483911 @default.
• W2024931401 cites W2006378565 @default.
• W2024931401 cites W2006987514 @default.
• W2024931401 cites W2010956803 @default.
• W2024931401 cites W2012371976 @default.
• W2024931401 cites W2013371390 @default.
• W2024931401 cites W2019774565 @default.
• W2024931401 cites W2020246107 @default.
• W2024931401 cites W2020680246 @default.
• W2024931401 cites W2023271753 @default.
• W2024931401 cites W2024297063 @default.
• W2024931401 cites W2026422017 @default.
• W2024931401 cites W2027960333 @default.
• W2024931401 cites W2030015245 @default.
• W2024931401 cites W2031900841 @default.
• W2024931401 cites W2033939622 @default.
• W2024931401 cites W2037490935 @default.
• W2024931401 cites W2038701588 @default.
• W2024931401 cites W2040783933 @default.
• W2024931401 cites W2048663690 @default.
• W2024931401 cites W2056443901 @default.
• W2024931401 cites W2056825634 @default.
• W2024931401 cites W2065049271 @default.
• W2024931401 cites W2066982947 @default.
• W2024931401 cites W2067207331 @default.
• W2024931401 cites W2068033590 @default.
• W2024931401 cites W2068617439 @default.
• W2024931401 cites W2074897643 @default.
• W2024931401 cites W2077490493 @default.
• W2024931401 cites W2081047096 @default.
• W2024931401 cites W2082367961 @default.
• W2024931401 cites W2082890279 @default.
• W2024931401 cites W2084160803 @default.
• W2024931401 cites W2085286853 @default.
• W2024931401 cites W2086957099 @default.
• W2024931401 cites W2087117096 @default.
• W2024931401 cites W2100263910 @default.
• W2024931401 cites W2101754594 @default.
• W2024931401 cites W2113505931 @default.
• W2024931401 cites W2115742429 @default.
• W2024931401 cites W2121855401 @default.
• W2024931401 cites W2124063799 @default.
• W2024931401 cites W2131267323 @default.
• W2024931401 cites W2140594230 @default.
• W2024931401 cites W2143162879 @default.
• W2024931401 cites W2144687627 @default.
• W2024931401 cites W2147550229 @default.
• W2024931401 cites W2156257115 @default.
• W2024931401 cites W2159570042 @default.
• W2024931401 cites W2163675409 @default.
• W2024931401 cites W2319122936 @default.
• W2024931401 cites W2333876966 @default.
• W2024931401 cites W2344816911 @default.
• W2024931401 cites W2499681546 @default.
• W2024931401 cites W2949879428 @default.
• W2024931401 cites W2949890875 @default.
• W2024931401 cites W2949920762 @default.
• W2024931401 cites W2951565074 @default.
• W2024931401 cites W3005267456 @default.
• W2024931401 cites W4242497837 @default.
• W2024931401 cites W4249148100 @default.
• W2024931401 cites W628357629 @default.
• W2024931401 cites W630752454 @default.
• W2024931401 doi "https://doi.org/10.1021/ic900741y" @default.
• W2024931401 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19601587" @default.
• W2024931401 hasPublicationYear "2009" @default.
• W2024931401 type Work @default.

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