Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 1 October 2011 Yan Li, Lin Zhang, Shan Du, Fu-de Ren, Wen-liang Wang As a follow-up to our study on the interaction between HB=BH and HM, in this paper, the substituent effect on the dihydrogen-bonded interaction between HNa and RB=BH (R= –F, –Cl, –H, –NC, –CN or CO) is investigated using the MP2(full) and CCSD(T) methods with the 6-311++G(3df,2p) and aug-cc-pVTZ basis sets. The binding energies follow the order of NCB=BH…HNa > CNB=BH…HNa > HB=BH…HNa > ClB=BH…HNa > FB=BH…HNa, and correlate with the H…H distance, the decrease of the H–Na bond length and the charge density at the H…H bond critical point except for OCB=BH…HNa. The analyses of the natural bond orbital (NBO) and atoms in molecules (AIM) show that, the substituent –CN or –NC increases the positive charge in the B1 atom by means of the π-π conjugative effect, leading to an increase of the acidity of the H3 atom and the strengthened dihydrogen-bonded interaction in comparison with HB=BH…HNa
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A MP2(full) and CCSD(T) theoretical investigation on the dihydrogen-bonded interactions between HNa and RB=BH (R= –F, –Cl, –H, –CN, –NC and…