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Ab initio Study on the Interaction between Formaldehyde and Formamide
Li Baozong*
Author NameAffiliationE-mail
Li Baozong* School of Chemistry and Chemical EngineeringSuzhou UniversitySuzhou 215006 ymguo@suda.edu.cn 
Abstract:
The optimizations geometries and vibrational frequencies of H2CO,HCONH2 and acquired 3 complexes between H2CO?HCONH2 have been calculated by using the ab initio method at the MP2/6-31G( d)and MP2 (FC)/6-311++G(d,p)level. The non-minimum structures with negative vibrational frequencies are excluded. The lowest energy conformer of these complexes is a cyclic structure with N - H?O and C - H?O hydrogen bonds in a common plane. No significant changes are observed in the geometries of the monomers in their complexed state. The most characteristic geometrical properties of the complex are the lengthening of the contacting N-H bonds by 0.4-1.1 pm,and the general shortening of the contacting C-H bonds by 0.3-0.4 pm with respect to the monomers. The interaction energies of complexes have been corrected by the basis set superposition error (BSSE)using the full Boys-Bernardi counterpoise correction scheme. The corrected complex interaction energies of 3 structures at MP2/6-311++G(2df,3p)/ / MP2(FC)/6-311++G(d,p)level are -29.94, -16.10 and -18.45 kJ/mol,respectively. The interaction energies indicate that C - H?O is a weak hydrogen bond. The results of natural bond orbital population analysis reveals that there is only a small charge-transfer in the process of forming the complexes. The results of natural bond orbital analysis and atom in the molecule scheme appear quite significant in view of their importance for understanding the mechanisms of intermolecular interaction leading to hydrogen bonding. The results of molecular interaction energy decomposition analysis show that the electrostatic interaction plays an essential role in stabilizing the H2CO?HCONH2 complexes.
Key words:  Formaldehyde,Formamide,Interaction,Ab initio
FundProject:
甲醛与甲酰胺相互作用的从头算研究
李宝宗*
摘要:
在MP2/6-31G(d)和MP2(FC)/6-311++G(d,p)水平上,对H2CO和HCONH2以及设计的3种构型H2CO…HCONH2复合物等进行几何全优化计算,经振动频率分析,确认它们为势能超曲面上的稳定驻点. 然后在MP2/6-311++G(2df,3p)水平上进行单点能计算和基组重叠误差(BSSE)校正以获得相互作用能.并利用自然键轨道理论和分子中的原子理论探讨H2CO和HCONH2相互作用的本质.分子间相互作用的能量分解分析显示,静电能在H2CO…HCONH2相互作用能中占主导地位.
关键词:  甲醛  甲酰胺  相互作用  从头算
DOI:10.1088/1674-0068/17/4/433-436
分类号: