The Weak Interaction Of A Divalent Cation With The Carbonyl

Besides chemistry, biology, life science , material all kinds of subject involve the question on the weak interaction .Since decades, it has become a question for discussion among problems of science development currently , and arousing more and more the high regard of people . It is also an important problem to research theorily weak interaction in quantum chemistry .About this matter , this paper mostly probe into the interaction law of metal ions and carbonyl derivative, choosing ten one-value ions in former three main clans and four periods and formaldehyde , acetaldehyde , formic acid formamide, formylchloride and studying the rule of weak interaction .For comparing , adopt the unite computional method and use the DFT and biggish radical group 6-311+g* (Why make use of the DFT , please refer to the second chapter ). This text mostly probes into several aspects. 1 . optimizing geometryAll-important problem is to determine the stable geometry ,when investigating the weak interaction between molecules , ions , etc. I accoun the frequency , for ascertaining their geomtry fabricade model . If it is void frequency , it shows instabale fabricade model .Secondly, ascertain the bond length ,bond angle, and other geometry parameters about these systems. Using B3PW91/6-311+G*, B3LYP/6-311+G* , opimize the stable geometry about metal ions (H> Li, Na, K, Be> Mg, Ca> B, AK Ga ) and the formaldehyde , acetaldehyde ,formic acid formamide, formylchloride and analyse geometry parameters changementand find out the rule of bond length and bong anglediversification .2. the caculation of dividing energydividing energy is an important guideline to reflect the weak interaction systems stabilization and the strongness and weakness of the binding force between metal ions and carbonyl derivatives .So the caculation of dividing energy is an indispensable process to research the property of weak interaction system. Formula is:AEL= E (M*) +E! (T) -E(TX) AE= E (M) +E1 (TL) -E (TX)Thereinto E (M*) represent the energy of ion E (M) represent the energy of atom E(TX) represent the energy of system E'(T) represent the energy of carbonyl derivatives E'( TL) represent the energy of carbonyl derivative ions A EL ; AE represent the energy of different unbinding mannersMaking use of B3PW91/6-311+G*, caculate the dividing energy of Na ion and formaldehyde ,acetaldehyde, formaic acid , formamide, formylchloride, Making use of B3PW91/6-311+G*, caculate the dividing energy of metal ion (PL Li, Na, K, Be, Mg, Ca, B, Al, Ga ) and formaldehyde , acetaldehyde, Making use of B3LYP/6-311+G* caculate the dividing energy of metal ions (H, Li, Na, K, Be, Mg, Ca, B, Al, Ga) formaic acid. 3.charge distributingcharge distributing is also an important guideline to reflect the weak interaction systems property. Because of the electron clouds movement , the charge distributing is different , It is very helpful to analyse the charge distributing in the differentatoms or ions ,and this analysis can make us understand the interaction mode and strongness and weakness in various atoms, ions and find out the rule of distributing , analysing the variational trend of the quantity of the charge transferment. 4. vibration frequency analysisspectrum technology had been analyzing the complex with the weak interaction force binding together , but only referring to the spectrum datas , we sometimes can t determinate the structure of some sunstance. Caculation method can educe potential energy surface shape ,but also explain the reason of complex stabilization charater which exists in a special geometry . using the means ,analyze the vibration frequency and red absorbing intensity of the complex which is made of metal ions and carbonyl derivative and understand more claritily the various bonds strength and feebleness, the transformation rule of the complex character which is made of metal ions and carbonyl derivative.