Reaction Between NH3 and CH3CI

Recently Amovilli et al [13] studied the Menshutkin reaction (MR) in aqueous solution using a similar approach. 

In the present chapter a preliminax study, made on an approximate reaction path of the MR between ammonia and methyl chloride in aqueous solution, is reported. In this study a deeper VB analysis than that given in Ref. [13] by Amovilli et al is attempted. 

The approximate reaction coordinate has been characterized by keeping the NCI distance at the fixed value of 4.3 A and optimizing all other geometrical parameters. 

Looking at the composition of these orbitals, the VB structure (22) is very similar to that involved in the Linnett-type non-paired spatial orbital representation for a four electron, three-centre bonding unit [23], discussed by Harcourt in Ref. [24]. The only difference is related to the number of hybrids involved in the Harcourt paper only three hybrids, one for each atom, are considered while here, owing to the use of an extended basis set, the four localized orbitals in Eq. (22) derive from the six hybrids described above. 

The same scheme applies to the reaction in the gas phase, the main difference being the degree of the polarization of the orbitals and fo, corresponding to the different location of the transition state. 

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