Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can d...Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.展开更多
The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydro-gen bond type of C(Cl)-H…O and C(Cl)-H...The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydro-gen bond type of C(Cl)-H…O and C(Cl)-H…p interactions are studied also. It is shown that, for the optimized geometries of furan-CHCl3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate and vibrational frequen-cies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both s * (CH) antibonding MO and lone pairs of Cl atom.展开更多
文摘Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.
基金supported by the National Natural Science Foundation of China(Grant No.20173036)the Special Doctoral Research Foundation of the Ministry of Education+1 种基金the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education Institutions of Ministry of Educationthe Start-Up Founding of Nanjing University.
文摘The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydro-gen bond type of C(Cl)-H…O and C(Cl)-H…p interactions are studied also. It is shown that, for the optimized geometries of furan-CHCl3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate and vibrational frequen-cies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both s * (CH) antibonding MO and lone pairs of Cl atom.
