全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...

甲酰胺二聚体氢键结构性质的理论研究

, PP. 234-237

Keywords: 甲酰胺二聚体,氢键,密度泛函理论

Full-Text   Cite this paper   Add to My Lib

Abstract:

运用密度泛函理论B3LYP方法和6ˉ311++Gˇˇ基函数对甲酰胺二聚体进行结构优化与频率计算.结果表明,甲酰胺二聚体存在两个稳定氢键异构体,分别具有非平面C1对称性和平面Cs对称性.二聚体分子间有强的相互作用,经基组重叠误差BSSE和零点振动能ZPE校正后的相互作用能为-20.14和-27.40kJ/mol.氢键的形成导致H—N伸缩振动频率红移.298.15K和标准状态下,二聚体形成过程的Gibbs自由能为15.56和18.82kJ/mol,显示甲酰胺二聚体的形成反应是一个非自发过程.

References

[1]  李权,黄方千.邻二氮杂苯ˉ水复合物的氢键结构与性质[J].物理化学学报,2005,21:52ˉ56.
[2]  胡兢丹,李权.端接基甲酸二聚体结构性质的DFT研究[J].四川师范大学学报:自然科学版,2007,30(2):250ˉ252.
[3]  Ju X H,Xie L J,Xia Q Y,et al.Ab initio studies on intermolecular interaction of formamide and hydroxyacetonitrile dimmers [J].Chem Res ChineseUniv,2004,20:354ˉ357.
[4]  ShivaglalM C,Singn S.Effect ofhydrogen bonding and cooperativity on stretching force constants of formamide[J].Int JQuanˉtum Chem,1992,44:679ˉ690.
[5]  ShiY,Zhou Z Y,ZhangH T.Density functional theory study of the hydrogen bonding interaction of1:1complexes of formamide with glycine[J].J Phys Chem,2004,A108:6414ˉ6420.
[6]  李权.1,2,4ˉ三氮杂苯ˉ(H 2 O) n 复合物氢键相互作用的密度泛函理论研究[J].化学学报,2005,63:985ˉ989.
[7]  FrischM J,Trucks G W,SchlegelH B,et al.Pittsburgh:Gaussian03Gaussian Inc,2003.
[8]  Valiron P,Mayer I.H ierarchy of counterpoise corrections forNˉbody clusters:generalization of the BoysˉBernardi scheme[J].Chem Phys Lett,1997,275:46ˉ55.
[9]  杨 ,张为俊,裴世鑫,等.N—H…O红移氢键和蓝移氢键的理论研究[J].中国科学B辑(化学),2006,36:218ˉ226.
[10]  LiX,Liu L,SchlegelH B.On the physical origin of blueˉshifted hydrogen bonds[J].JAm Chem Soc,2002,124:9639ˉ9647.
[11]  周艳霞,赵新,黎占亭,等.新的异体四氢键二聚体结构的理论研究[J].化学学报,2003,61:963ˉ969.
[12]  李权,黄方千.1,2,3ˉ三氮杂苯ˉ水低占据(π,π ˇ )激发态氢键结构的CASSCF理论研究[J].四川师范大学学报:自然科学版,2007,30(1):87ˉ89.
[13]  BesleyN A,H irst J D.Ab initio study of the electronic spectrum of formamidewith explicit solvent[J].JAm Chem Soc,1999,121:8559ˉ8566.
[14]  EngdahlA,NelanderB,Astrand P O.Complex formation betweenwater and formamide[J].JChem Phys,1993,99:4894ˉ4907.
[15]  LiQ,Huang F Q.Manyˉbody interaction in1,2,3ˉtriazineˉ(water) 3 complex[J].Chinese J Chem,2005,23:1314ˉ1318.
[16]  Zhang B,CaiY,Mu X L,et al.Multiphoton ionization and DFT studies of pyrimidineˉ(water) n clusters[J].J Chem Phys,2002,117:3701ˉ3710.
[17]  DkhissiA,Adamowicz L,Maes G.DFT study of the hydrogenˉbond pyridineˉH 2 O complex[J].J Phys Chem,2000,A104:2112ˉ2119.
[18]  黄方千,李权,赵可清.sˉ四嗪ˉ水簇复合物的理论研究[J].化学学报,2006,64:1642ˉ1648.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133