Blue‐shifted dihydrogen bonds

Abstract

Abstract Blue‐shifted dihydrogen bonds were predicted to be present in a number of non‐covalent complexes including F 3 C—H…H—Be—X, F 3 C—H…H—Mg—X, F 3 C—H…H 4 Si, F 3 Si—H…H—Li, F 3 Si—H…H—Be—X, F 3 Si—H…H—Mg—X, and F 3 Si—H…H 4 Si (X = H, F, Cl and CH 3 ). Pauli and nuclei–nuclei repulsions between the protonic hydrogen and hydridic hydrogen are proposed as the cause of the blue shift. Copyright © 2004 John Wiley & Sons, Ltd.