“…Hence, C 2 B 6 H 8 prefers the alternate BDS skeleton. 6,15 On the other hand, Si, Ge, and Sn, which are larger in size and possess more diffuse p orbitals (Table 2), optimize their interaction effectively with the ring π orbitals leading to more stable HBP arrangements (Table 1).…”
Section: Resultsmentioning
confidence: 99%
“…This is reflected in the stability of 1,5-C 2 B 3 H 5 in the TBP arrangement 18 in comparison to the instability of the 1,8-C 2 B 6 H 8 with six imaginary frequencies in the HBP framework (Table ). Hence, C 2 B 6 H 8 prefers the alternate BDS skeleton. , On the other hand, Si, Ge, and Sn, which are larger in size and possess more diffuse p orbitals (Table ), optimize their interaction effectively with the ring π orbitals leading to more stable HBP arrangements (Table ). 1 …”
Section: Resultsmentioning
confidence: 99%
“…However, a hexagonal bipyramidal (HBP) structure was not observed for the eight-vertex cage 1e. Spectral and X-ray diffraction studies reveal a bisdisphenoid (BDS) skeleton for B 8 H 8 2- and 1,7-C 2 B 6 H 8 . 4a,, Ab initio MO calculations on B 8 H 8 2- predicted the BDS skeleton to be more favored than the alternatives (bicapped trigonal prism, square antiprism, cube, etc.) .…”
The hexagonal bipyramidal arrangement is calculated to be much closer in energy to the bisdisphenoid skeleton for the eight-vertex closo-heteroboranes with SiH, GeH, SnH, and PbH as the heteroatoms as compared with CH. The compatibility of the orbitals in overlap and the concept of the topological charge stabilization is extended to explain the structure and stability of these molecules. The qualitative approach breaks down for the heavier congeners of the carbon family as revealed by quasirelativistic pseudopotential calculations.
“…Hence, C 2 B 6 H 8 prefers the alternate BDS skeleton. 6,15 On the other hand, Si, Ge, and Sn, which are larger in size and possess more diffuse p orbitals (Table 2), optimize their interaction effectively with the ring π orbitals leading to more stable HBP arrangements (Table 1).…”
Section: Resultsmentioning
confidence: 99%
“…This is reflected in the stability of 1,5-C 2 B 3 H 5 in the TBP arrangement 18 in comparison to the instability of the 1,8-C 2 B 6 H 8 with six imaginary frequencies in the HBP framework (Table ). Hence, C 2 B 6 H 8 prefers the alternate BDS skeleton. , On the other hand, Si, Ge, and Sn, which are larger in size and possess more diffuse p orbitals (Table ), optimize their interaction effectively with the ring π orbitals leading to more stable HBP arrangements (Table ). 1 …”
Section: Resultsmentioning
confidence: 99%
“…However, a hexagonal bipyramidal (HBP) structure was not observed for the eight-vertex cage 1e. Spectral and X-ray diffraction studies reveal a bisdisphenoid (BDS) skeleton for B 8 H 8 2- and 1,7-C 2 B 6 H 8 . 4a,, Ab initio MO calculations on B 8 H 8 2- predicted the BDS skeleton to be more favored than the alternatives (bicapped trigonal prism, square antiprism, cube, etc.) .…”
The hexagonal bipyramidal arrangement is calculated to be much closer in energy to the bisdisphenoid skeleton for the eight-vertex closo-heteroboranes with SiH, GeH, SnH, and PbH as the heteroatoms as compared with CH. The compatibility of the orbitals in overlap and the concept of the topological charge stabilization is extended to explain the structure and stability of these molecules. The qualitative approach breaks down for the heavier congeners of the carbon family as revealed by quasirelativistic pseudopotential calculations.
“…4a, g -0.8882 2.9Fes + 2.7CP(j + 4.1Ns + 9.4 3eg -0.8752 31.5Fed + 0.7Cs + 4.2Cpc + 1.5Ns + 5.0 4t,u -0.8005 10.2Fep + 2.3Cs + 7.9Cp + 4.7Np l*2g -0.7794 18.3Fed + 6.9Cp" + 6.8 lt3u -0.7060 6.6Cp" + 10.1 It, g -0.6840 6.2Cp" + 10.5 5t,u -0.6645 4.5Fep + 2.4Cs + 6.4Cp + 7.2Np 2tjg -0.5732 79.6Fed + 0.4Cp" + 3.0 4eg°-0.2366 54.6Fed + 3.3Cs + 3.60 + 0.5 5a, gc -0.1556 62.2Fes + 3.0Cs + 1.2Cp" + 1.5Ns + 0.6 6t,:°-0.108 ll.lFep + 2.7Cs + 1.7Cp + 0.4Ns + lO.lNp 0 In Rydberg units. 6 In % of one electron; C and N contributions are given per atom. c Unoccupied in the ground state.…”
Section: Details Of the Calculationsmentioning
confidence: 99%
“…1 The way in which "back-donation" affects the MO structure was studied in a qualitative fashion by In au. 6 Defined as [(sum of radii)/(bond length) -1] X 100.…”
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
