The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ...The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.展开更多
A new Zn（Ⅱ）coordination polymer,[Zn（nba）2（mbix）]2n（1,Hnba=4-nitrobenzoic acid,mbix=1,3-bis（imidazol-1-ylmethyl）-benzene）,was synthesized and characterized by elemental analyses,IR spectra,TG,fluorescence sp...A new Zn（Ⅱ）coordination polymer,[Zn（nba）2（mbix）]2n（1,Hnba=4-nitrobenzoic acid,mbix=1,3-bis（imidazol-1-ylmethyl）-benzene）,was synthesized and characterized by elemental analyses,IR spectra,TG,fluorescence spectroscopy,single-crystal and powder X-ray diffractions.It belongs to the triclinic system,■ space group,with a=9.341（2）,b=13.029（3）,c=23.660（6）?,α=99.603（6）°,β=90.461（6）°,γ=90.597（5）°,V=2838.9（12）?3 and Z=2.It shows one-dimensional chains which are further linked by C–H···O hydrogen bonds andπ-πstacking interactions to yield a three-dimensional supramolecular structure.In addition,the Natural Bond Orbital（NBO）was analyzed in using the PBE0/LANL2DZ method built in Gaussian 09 Program.The calculation results indicated obvious covalent interaction between the coordinated atoms and Zn（Ⅱ）ion.展开更多
Two new coordination polymers, [Zn(bba)_2(bib)]_(2n)(1) and [Co_(0.5)(bba)(bib)_(0.5)]_(2n)(2)(Hbba = 4-bromobenzoic acid, bib = 1,4-bis(imidazol-1-yl)-butane), have been hydrothermally designed and synthesized, and t...Two new coordination polymers, [Zn(bba)_2(bib)]_(2n)(1) and [Co_(0.5)(bba)(bib)_(0.5)]_(2n)(2)(Hbba = 4-bromobenzoic acid, bib = 1,4-bis(imidazol-1-yl)-butane), have been hydrothermally designed and synthesized, and their structures were determined by elemental analyses, IR spectroscopy, TG, fluorescence spectroscopy, X-ray single-crystal and powder diffraction. Complexes 1 and 2 both belong to the monoclinic system and exhibit one-dimensional zigzag chain-like structure. In addition, we analyzed Natural Bond Orbital(NBO) in using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Zn(Ⅱ), Co(Ⅱ) ions.展开更多
基金Supported by the Natural Science Foundation of Hainan Province(No. 60505) and the Doctoral Research Fund of Hainan Nor-mal University.
文摘The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.
基金supported by the Science and Technology development plan of Jilin Province(2015052006JH)
文摘A new Zn（Ⅱ）coordination polymer,[Zn（nba）2（mbix）]2n（1,Hnba=4-nitrobenzoic acid,mbix=1,3-bis（imidazol-1-ylmethyl）-benzene）,was synthesized and characterized by elemental analyses,IR spectra,TG,fluorescence spectroscopy,single-crystal and powder X-ray diffractions.It belongs to the triclinic system,■ space group,with a=9.341（2）,b=13.029（3）,c=23.660（6）?,α=99.603（6）°,β=90.461（6）°,γ=90.597（5）°,V=2838.9（12）?3 and Z=2.It shows one-dimensional chains which are further linked by C–H···O hydrogen bonds andπ-πstacking interactions to yield a three-dimensional supramolecular structure.In addition,the Natural Bond Orbital（NBO）was analyzed in using the PBE0/LANL2DZ method built in Gaussian 09 Program.The calculation results indicated obvious covalent interaction between the coordinated atoms and Zn（Ⅱ）ion.
基金The project was supported by the Science and Technology development plan of Jilin province(2015052006JH)
文摘Two new coordination polymers, [Zn(bba)_2(bib)]_(2n)(1) and [Co_(0.5)(bba)(bib)_(0.5)]_(2n)(2)(Hbba = 4-bromobenzoic acid, bib = 1,4-bis(imidazol-1-yl)-butane), have been hydrothermally designed and synthesized, and their structures were determined by elemental analyses, IR spectroscopy, TG, fluorescence spectroscopy, X-ray single-crystal and powder diffraction. Complexes 1 and 2 both belong to the monoclinic system and exhibit one-dimensional zigzag chain-like structure. In addition, we analyzed Natural Bond Orbital(NBO) in using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Zn(Ⅱ), Co(Ⅱ) ions.
