The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discuss...The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discussed. The substituents with pi donor engender strong stabilization to CH2Li+. The calculations show the Y-C* bond lengths of cations become shorter and H-Y bond lengths longer than those of corresponding neutral molecules.展开更多
The chlorocarbenoid , CHCl2Li , was studied by means of ab initio molecular or- bital theory. Three equilibrium structures and two isomerization transition states were located. The calculations showed that the three-m...The chlorocarbenoid , CHCl2Li , was studied by means of ab initio molecular or- bital theory. Three equilibrium structures and two isomerization transition states were located. The calculations showed that the three-membered ring structure is the most stable. The 'classical tetrahedral' structure is not the local minimum on the potential energy surface.展开更多
Ab initio molecular orbital calculations of doubly negative charged B16H162-(D2) and neutral B16H16(Td) have been done at the HF/6-31G level.They are predicted to be chemically and kinetically stable by vibrational an...Ab initio molecular orbital calculations of doubly negative charged B16H162-(D2) and neutral B16H16(Td) have been done at the HF/6-31G level.They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level.The geometrical structure of the species B16H1622-(D2) was discussed.展开更多
Structures, energies and vibrational frequencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16N12 with Td symmetry using ab initio quantum mechanical methods at the RHF/3-21G level. Each sp...Structures, energies and vibrational frequencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16N12 with Td symmetry using ab initio quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5- and 6-membered rings.展开更多
文摘The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discussed. The substituents with pi donor engender strong stabilization to CH2Li+. The calculations show the Y-C* bond lengths of cations become shorter and H-Y bond lengths longer than those of corresponding neutral molecules.
文摘The chlorocarbenoid , CHCl2Li , was studied by means of ab initio molecular or- bital theory. Three equilibrium structures and two isomerization transition states were located. The calculations showed that the three-membered ring structure is the most stable. The 'classical tetrahedral' structure is not the local minimum on the potential energy surface.
文摘Ab initio molecular orbital calculations of doubly negative charged B16H162-(D2) and neutral B16H16(Td) have been done at the HF/6-31G level.They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level.The geometrical structure of the species B16H1622-(D2) was discussed.
基金Project supported by the National Natural Science Foundation of China.
文摘Structures, energies and vibrational frequencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16N12 with Td symmetry using ab initio quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5- and 6-membered rings.
