A new single-electron sodium bond system with H-Be as an electron donor (sodium acceptor) and Na-Y (Y = H, OH, F, CCH, CN and NC) as electron acceptors (sodium donors) has been proved by using theoretical calculated methods at MP2/6-311++G(d,p) and MP2/aug-cc-pVDZ level firstly. The results of calculations show that the binding energies for the analyzed complexes are in the range of -15.23 to -19.24 kJ mol-1at the CCSD(T)/aug-cc-pVDZ level, with the sequence of HBe⋯Na-H(I) → HBe⋯Na-OH(II) → HBe⋯Na-F(III) → HBe⋯Na-CCH(IV) → HBe⋯Na-CN(V) → HBe⋯Na-CN(VI), the interaction strengths of complexes are increasing and the intermolecular distance dBe⋯Na, stretching frequencies of Na-Y bond decreased. Hence, they may be classified as red-shifting single-electron sodium bonds. © 2009 Elsevier B.V. All rights reserved.
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