Abstract:
We have studied different interactions on the basis of the NBO analysis of both conformer of creatinine by using density function theory method. The energy between donor of C1-C3 and acceptor of C2-N8 is 1.69 kcal/mol, donor of C1 - C3 and acceptor of N6 - C11 is 3.96 kcal/mol for amino isomer. However we found the energy difference between C1 - N 6 and C 2 - N9 is 3.90 kcal/mol, C2 - N6 and N7 - H8 is 2.42 kcal/mol and C3 - N7 and C2 - N9 is 3.61 kcal/mol. The occupancy for C1-C3, C1-H4,C1-H5 and C1-N6 are 1.98294,1.97219,1.97491 and1.98091 respectively for amino isomer. For imino isomer we found the occupancy for C1 - C3, C1 - H4, C1 - N6, C3- O11 are 1.97607, 1.97033,1.98459 and 1.99574 respectively. These interaction energies are responsible for stabilization and also some nonbonding interactions enhance the stability.