CAJ | 학술논문

在MP2/6-31G（d，p）水平上，对H2CO和HCOOH进行优化设计，得到4种稳定H2CO和HCOOH复合物。并且寻找了部分构型转化反应的过渡态，同时计算了转化反应的速率常数。在MP2/6-31G（d，p）水平上进行基组重叠误差（BSSE）校正。最终获得相互作用能，并利用自然键轨道分析揭示了H2 CO和HCOOH相互作用的本质。计算结果表明，4种复合物的相对稳定性为：M3＞M1＞M4＞M2。在形成复合物时发生了电荷转移，在M1、M2、M3中方向从甲醛向甲酸转移电荷依次为3．0 me、8．9 me、24．2 me ，而在M4中方向从甲酸向甲醛转移电荷为1．6 me。同时发现M4极不稳定，仅需2．14 kJ/mol能垒就可转化为M3，反应速率常数为2．61×1012/s。
재MP2/6-31G（d，p）수평상，대H2CO화HCOOH진행우화설계，득도4충은정H2CO화HCOOH복합물。병차심조료부분구형전화반응적과도태，동시계산료전화반응적속솔상수。재MP2/6-31G（d，p）수평상진행기조중첩오차（BSSE）교정。최종획득상호작용능，병이용자연건궤도분석게시료H2 CO화HCOOH상호작용적본질。계산결과표명，4충복합물적상대은정성위：M3＞M1＞M4＞M2。재형성복합물시발생료전하전이，재M1、M2、M3중방향종갑철향갑산전이전하의차위3．0 me、8．9 me、24．2 me ，이재M4중방향종갑산향갑철전이전하위1．6 me。동시발현M4겁불은정，부수2．14 kJ/mol능루취가전화위M3，반응속솔상수위2．61×1012/s。
The reaction for formaldehyde and formic acid was studied by the MP 2 method .The geome-tries of the complexes and transition state were optimized at MP 2/6-31 G( d,p) level.By means of the conven-tional transition state theory , the rate constant was calculated .The interaction energies of complexes have been corrected by the basis set superposition error ( BSSE) energies.The result of the theoretical study indicated that the thermodynamic stability of complexes is M 3>M1>M4>M2 .The reaction pathway from M 3 to M4 through bond rotation was found .The activation energy via M4→TSM4/M3→M3 is 2.14 kJ/mol and the rate constant is 2.61 ×1012/s.