Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study

Microsolvation of neutral and zwitterionic conformations of sarcosine is explored at ωB97XD/6‐311++G(d,p) level. Natural Bond Orbital and Boltzman population results are used to show the importance of the methyl group in sarcosine. Various configurations have been considered to locate the low lying configuration of sarcosine (neutral and zwitterionic forms) with one to four water molecules. The various sarcosine‐(water)1‐4 clusters have been analyzed with the established hydrogen bonding networks. The current findings revealed that one water molecule is enough to stabilize the zwitterionic form of sarcosine. Additionally, the higher number of water molecules interacting with Sarcosine shows that neutral and zwitterionic tautomers of sarcosine attained the isoenergetic with four water molecules. The microsolvation of neutral and zwitterionic forms of Sarcosine‐model unit of N‐methylated glycine‐has been investigated using computational tools. The importance of methyl group in the sarcosine was analysed by using the results of Natural Bond Orbital. To attain the isoenergetic, of both the forms of sarcosine required only four water molecules. The current study opens up new opportunities for the microsolvation of other amino acids and their derivatives.