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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 1
BKCSDE 14(1)
January 20, 1993 

Orbital Interactions in BeC2H2 and LiC2H2 Complexes
Ikchoon Lee*, Jae Young Choi
Ab initio calculations are carried out at the 6-311G** level for the C2v interactions of Be and Li atoms with acetylene molecule. The main contribution to the deep minima on the 3B2 BeC2H2 and 2B2 LiC2H2 potential energy curves is the b2 (2p(3b2)-│πg*(4b2)) interaction, the a1 (2s(6a1)-│πu(5a1)) interaction playing a relatively minor role. The exo deflection of the C-H bonds is basically favored, as in the b2 interaction, due to steric crowding between the metal and H atoms, but the strong in-phase orbital interaction, or mixing, of the a1 symmetry hydrogen orbital with the 5a'1, 6a'1, and 7a'1, orbitals can cause a small endo deflection in the repulsive complexes. The Be complex is more stable than the Li complex due to the double occupancy of the 2s orbital in Be. The stability and structure of the MC2H2 complexes are in general determined by the occupancy of the singly occupied frontier orbitals.
100 - 106
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