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...

3,5-二氨基-1,2,4-三唑离子和苦味酸(2,4,6-三硝基苯酚)离子氢键二聚体的研究(英)

, PP. 915-920

Keywords: 3,5-二氨基-1,2,4-三唑,苦味酸,密度泛函理论,氢键

Full-Text   Cite this paper   Add to My Lib

Abstract:

运用密度泛函理论方法,在B3LYP/6-31++G**水平上对3,5-二氨基-1,2,4-三唑离子和苦味酸(2,4,6-三硝基苯酚)离子氢键二聚体进行理论计算研究.计算结果表明,该二聚体存在较强的氢键,经过基组重叠误差(BSSE)和零点振动能(ZPE)校正,最稳定二聚体的氢键相互作用能是-127.22kJ/mol.振动光谱分析,N—H…O氢键的形成使N—H键的伸缩振动频率减小,振动强度增大.热力学性质研究显示,在室温和标准压力下氢键二聚体的形成是放热自发的过程.化合物C2N5H+6C6N3O7H-2的标准摩尔生成焓△fHm与标准摩尔生成自由能△fGm分别为-311.89和102.21kJ/mol.

References

[1]  Li A Y. Chemical origin of blue and redshifted hydrogen bonds: intramolecular hyperconjugation and its coupling with intermolecular hyperconjugation[J]. Chem Phys,2007,126:154102-154111.
[2]  [1 Zhu C Z, Chu Y, Xu H H. Physic Chemistry[M]. Beijing:Science Press,2008:556.
[3]  [1] Desiraju G R, Steiner T. An Introduction to Hydrogen Bonding[M]. Oxford:Oxford University Press,1997.
[4]  De Feyter S, De Schryver F C. Twodimensional supramolecular selfassembly probed by scanning tunneling microscopy[J]. Chem Soc Rev,2003,32:139-150.
[5]  Radu C, James E J. Dihydrogen bonding: structures, energies and dynamics[J]. Chem Rev,2001,101:963-980.
[6]  Blanco S, Lopez J C, Lesarri A, et al. Microsolvation of formamide rotational study[J]. J Am Chem Soc,2006,128:12111-12121.
[7]  Yang Q F, Xie B Y, Li Q, et al. Density functional theory study of hydrogen bonding dimers with 4pyridinecarboxylic acid hydrazine[J]. Chin J Chem,2010,28:1857-1863.
[8]  Li Q, Zhao K Q. Density functional theory study of hydrogen bonds of bipyridine with 1,3,5benzenetricarboxylic acid[J]. Chin J Chem,2009,27(9):1663-1667.
[9]  Sherrington D C, Taskinen K A. Selfassembly in synthetic macromolecular systems via multiple hydrogen bonding interactions[J]. Chem Soc Rev,2001,30:83-91.
[10]  Li Q, Cai J, Chen J R, et al. Density functional theory study of redshift hydrogen bonds of 4 pyridinemethanol with water[J]. Chin J Chem,2008,26:255-259.
[11]  [1 Zhao P, Ren Y H, Li D, et al. Synthesis and crystal structure of picrates of 3,5diamino1,2,4triazole[J]. Chin J Struct Chem,2010,29:957-961.
[12]  [1 Li Z M, Yan Y J, Ji H Y, et al. Theoretical study on structure, heat of formation and detonation properties of picratebased energetic ionic salts[J]. Chin J Exp Proplo,2009,32:6-10.
[13]  [1 Takamuku T, Matsuo D, Tabata M, et al. Stucture of aqueous mixtures of spectrometry[J]. Phys Chem,2003,B107:6070-6074.
[14]  [1 Szafran M, Koput J, DegarSzafran Z, et al. Xray and abinitio studies of the strucure and vibrational spectra of 4carboxy1methylpyridinium chloride[J]. Mol Struct,2006,797:66-81.
[15]  [1 李权,孙定光,赵可清. 三氮杂苯-(水)3簇氢键结构性质[J]. 四川师范大学学报:自然科学版,2008,31(4):440-444.
[16]  [1 康海涛,李权,赵可清. N,N-二甲基乙酰胺的氢键效应[J]. 四川师范大学学报:自然科学版,2011,34(5):701-705.
[17]  [1 Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian03[M]. Revision B.05. Pittsburgh:Gaussian Inc,2003.
[18]  [1 Valiron P, Mayer I. Chem Hierarchy of counterpoise corrections for Nbody clusters: generalization of the BoysBernardi scheme[J]. Phys Lett,1997,275:46-55.
[19]  [1 Zhao P S, Bei F L, Yang X J. Density functional theory study, crystal structure and thermal stability of a novel heterotrimer supramolecule[J]. Acta Chim Sinica,2004,62:1265-1271.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133