Abstract
The crystal structure of 3-methylthio-4-propargylselenoquinoline contains a very short CC–H···N hydrogen bond with H···N and C···N distances of 2.17 and 3.225(4) A, respectively. The bathochromic shift of the infrared acetylenic C–H stretching vibration νCH is 176 cm−1. The geometry as well as the spectral effects come close to the shortest well-studied C–H···N hydrogen bond, which occurs in solid HCN (C···N = 3.18 A, bathochromic shift 180 cm−1). The hydrogen bond energy is calculated as −3.4 kcal mol−1. A correlation of νCHbathochromic shift against C···N distance is established for CC–H···N hydrogen bonds.
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