Abstract

Inter- and intra- molecular hydrogen bonding plays important role in determining molecular structure, physical and chemical properties, which may be easily ignored for molecules with a non-typical hydrogen bonding structure. We demonstrated in this paper that the hydrogen bonding is responsible for the different Raman spectra in solid and solution states of p-Nitrothiophenol (PNTP). The consistence of the theoretical calculation and experiment reveals that the intermolecular hydrogen bonding yields an octatomic ring structure R2 2 (8) of PNTP in the solid state, confirmed by the characteristic S-H---O stretching vibration mode at 2550cm−1; when it comes to the solution state, the breakage of hydrogen bond of S-H---O induced the S-H stretching vibration at 2590cm−1. Our findings may provide a simple and fast method for identifying the intermolecular hydrogen bonding.

http://xueshu.baidu.com/s?wd=paperuri%3A%280b6c7ff97eba4fd8cd4e05b01b8fee60%29&filter=sc_long_sign&tn=SE_xueshusource_2kduw22v&sc_vurl=http%3A%2F%2Feuropepmc.org%2Farticles%2FPMC5034243&ie=utf-8&sc_us=15316417589500561797