Computational Chemistry Studies on the Carbene Hydroxymethylene.

摘要: A density functional theory computational chemistry exercise on the structure and vibrational spectrum of carbene hydroxymethylene is presented. The potential energy curve for decomposition reaction to formaldehyde geometry transition state are explored. results in good agreement with recent experimental studies synthesis trapping low-temperature, rare-gas matrices. calculations easy perform increase student understanding a variety important concepts undergraduate curriculum such as octet rule, formal charge, VSEPR theory, bonding, spectroscopy, tunneling, states, curves. nicely illustrates power versatility methods.