温度对甘氨酸构象异构化反应的影响
|
摘要
采用M06/6-31++G**方法,研究温度对甘氨酸构象异构化反应的影响,得到7个稳定构象和9个过渡态。结果表明,甘氨酸分子内C-C键、C-N键和C-O键的旋转导致构象间的转变。温度升高,甘氨酸稳定构象的吉布斯自由能降低。异构化反应的活化自由能G_a逐渐增大,甘氨酸异构化反应的反应速率常数K逐渐升高。
M06/6-31++G** method was used to study the conformational isomerization of glycine and the effect of temperature on them.Seven stable conformations and nine transition states were found,the conversion of conformation was induced by rotation of covalent bonds(C-C bond,C-N bond and C-O bond)of glycine.With the rising of temperature,Gibbs free energy of each conformation reduced,free energy of activation and reaction rate constant increased gradually.
M06/6-31++G** method was used to study the conformational isomerization of glycine and the effect of temperature on them.Seven stable conformations and nine transition states were found,the conversion of conformation was induced by rotation of covalent bonds(C-C bond,C-N bond and C-O bond)of glycine.With the rising of temperature,Gibbs free energy of each conformation reduced,free energy of activation and reaction rate constant increased gradually.
引文
[1]田善喜.氨基酸分子构象稳定性与光电离解离动力学的氢键效应[J].化学进展,2009,21(4):601-605.
[2]裴玲,郝玮.甘氨酸与6-羟基嘌呤氢键作用的理论研究[J].唐山师范学院学报,2018,40(6):36-40.
[3]Jensen J H,Gordon M S.Conformational potential energy surface of glycine:A theoretical study[J].J Am Chem Soc,1991,113(21):7917-7924.
[4]Csaszar A G.Conformers of gaseous glycine[J].J Am Chem Soc,1992,114(24):9568-9575.
[5]Aikens C M,Gordon M S.Incremental solvation of nonionized and zwitterionic glycine[J].J Am Chem Soc,2006,128(39):12835-12850.
[6]Ke H W,Rao L,Xu X,et al.Theoretical study of glycine conformers[J].J Theor Comput Chem,2008,7(4):889-909.
[7]Balabin R M.Conformational equilibrium in glycine:Focal-point analysis and abinitio limit[J].Chem Phys Lett,2009,479(4-6):195-200.
[8]Hidenori M,Misako A.Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution:Helmholtz Energy Changes along Water-mediated and Direct Processes[J].Chem Lett,2013,42(6):598-600.
[9]Iijima K,Tanaka K,Onuma S.Main conformer of gaseous glycine:Molecular structure and rotational barrier from electron diffraction data and rotational constants[J].J Mol Struct,1991,246(3-4):257-266.
[10]Stepanian S G,Reva I D,Radchenko E D,et al.Matrixisolation infrared and theoretical studies of the glycine conformers[J].J Phys Chem A,1998,102(6):1041-1054.
[11]Balabin R M.Experimental thermodynamics of free glycine conformations:The first Raman experiment after twenty years of calculations[J].Phys Chem Chem Phys,2012,(14):99-103.
[12]李菲斐,郝菊芳,郭吉兆,等.5种氨基酸热失重行为及其热解生成氢氰酸的研究[J].烟草科技,2012,45(3):31-33.
[2]裴玲,郝玮.甘氨酸与6-羟基嘌呤氢键作用的理论研究[J].唐山师范学院学报,2018,40(6):36-40.
[3]Jensen J H,Gordon M S.Conformational potential energy surface of glycine:A theoretical study[J].J Am Chem Soc,1991,113(21):7917-7924.
[4]Csaszar A G.Conformers of gaseous glycine[J].J Am Chem Soc,1992,114(24):9568-9575.
[5]Aikens C M,Gordon M S.Incremental solvation of nonionized and zwitterionic glycine[J].J Am Chem Soc,2006,128(39):12835-12850.
[6]Ke H W,Rao L,Xu X,et al.Theoretical study of glycine conformers[J].J Theor Comput Chem,2008,7(4):889-909.
[7]Balabin R M.Conformational equilibrium in glycine:Focal-point analysis and abinitio limit[J].Chem Phys Lett,2009,479(4-6):195-200.
[8]Hidenori M,Misako A.Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution:Helmholtz Energy Changes along Water-mediated and Direct Processes[J].Chem Lett,2013,42(6):598-600.
[9]Iijima K,Tanaka K,Onuma S.Main conformer of gaseous glycine:Molecular structure and rotational barrier from electron diffraction data and rotational constants[J].J Mol Struct,1991,246(3-4):257-266.
[10]Stepanian S G,Reva I D,Radchenko E D,et al.Matrixisolation infrared and theoretical studies of the glycine conformers[J].J Phys Chem A,1998,102(6):1041-1054.
[11]Balabin R M.Experimental thermodynamics of free glycine conformations:The first Raman experiment after twenty years of calculations[J].Phys Chem Chem Phys,2012,(14):99-103.
[12]李菲斐,郝菊芳,郭吉兆,等.5种氨基酸热失重行为及其热解生成氢氰酸的研究[J].烟草科技,2012,45(3):31-33.