β‐Aminoacrolein: An ab initio, AIM and NBO study

Abstract

ABSTRACT:The molecular structure and the intramolecular hydrogen bonding of ␤-aminoacrolein and its simple derivatives were investigated at the MP2 and B3LYP levels of theory using the standard 6-311ϩϩG(d, p) basis set. The "atoms in molecules" or AIM theory of Bader which is based on topological properties of the electron density (), was used. Additionally, an analysis of the critical points was performed to study the nature hydrogen bonding in these systems. Natural bond orbital (NBO) analysis was also carried out for to better comprehend the nature of the intramolecular interactions in ␤-aminoacrolein and its derivatives.

Interventional cardiac catheterization procedures in pediatric cardiac transplant patients: Transplant surgery is not the end of the road

“…It is important to note that the B3LYP method is a method of choice for calculating properties discussed in this work. For calculations involving conformational preferences (such as the stronger intramolecular HB in ClAA compared to AA) it has been shown that in several cases 2, 10 the B3LYP method yields qualitative agreements to experiment. We have compared the results of these calculations to those obtained by other density functional theory (DFT) methods (i.e., PW91, PBE, HCTH, BOP) as well as local density approximation (LDA) methods (i.e., VWN, PWC).…”

“…Along this line of research, attention has been paid to β‐diketones 1, which are useful chelating agents for transition metal ions. Such complexes include platinum, iridium, gold, mercury, and copper 2–4. It is of practical and theoretical importance to investigate keto–enol equilibria which can take place in these systems.…”

Molecular structure and vibrational assignment of α‐chloro acetylacetone: A density functional theory study

“…It is important to note that the B3LYP method is a method of choice for calculating properties discussed in this work. For calculations involving conformational preferences (such as the stronger intramolecular HB in ClAA compared to AA) it has been shown that in several cases [2,10] the B3LYP method yields qualitative agreements to experiment. We have compared the results of these cal- Calculated using the 6-31G** basis set.…”

“…Delocalization effects can be identified from the presence of off-diagonal elements of the Fock matrix in the NBO basis used. The strength of these delocalization interactions, E (2) , are estimated by second order perturbation theory which are in kcal mol…”

“…Along this line of research, attention has been paid to ␤-diketones [1], which are useful chelating agents for transition metal ions. Such complexes include platinum, iridium, gold, mercury, and copper [2][3][4]. It is of practical and theoretical importance to investigate keto-enol equilibria which can take place in these systems.…”