ISSN:
0009-2940
Keywords:
Icosahedral heteroboranes
;
Ab initio calculation
;
Bonding models
;
Aromaticity
;
Nucleus Independent Chemical Shift [NICS]
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio theoretical studies on X2B10H10 (X = CH, SiH, N, P and Sb) have been done for all the three possible isomers. Unlike lower-vertex heteroboranes, all the hetero derivatives have shown similar trends in the relative stabilities, the 1,12-isomer being more stable followed by 1,7- and 1,2-isomers, except for N and Sb. No conventional 1,2-isomer for N could be found. Instead, a new nido isomer which is 18.1 kcal/mol higher in energy than the most stable isomer has been located. Any hetero group substitution to icosahedral R12H122- is found to be thermodynamically destabilizing. However, the Nucleus Independent Chemical Shift criterion shows that all compounds, except for 8, have similar aromaticity.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19971300818
