BMC Chemistry

Table 2 Electrophilic Fukui functions, condensed dual descriptors and electrophilic Parr functions for the acetaldehyde, acetol, acetone, arabinose, glucose, d-glyceraldehyde, glyoxal, glycolaldehyde, l-glyceraldehyde, methylglyoxal and ribose molecules calculated with the MN12SX and N12SX density functionals and the Def2TZVP basis set using water as as solvent simulated with the SMD parametrization of the IEF-PCM model

From: A conceptual DFT study of the molecular properties of glycating carbonyl compounds

	MN12SX				N12SX
	\(\text{f}^{+}_{k}\)	\(\Delta \text{f}_k\)	\(\text{P}^+_k ({\textsc{mpa}})\)	\(\text{P}^+_k ({\textsc{hpa}})\)	\(\text{f}^{+}_{k}\)	\(\Delta \text{f}_k\)	\(\text{P}^+_k ({\textsc{mpa}})\)	\(\text{P}^+_k ({\textsc{hpa}})\)
Acetaldehyde	0.67	0.57	0.76	0.56	0.66	0.56	0.72	0.57
Acetol	0.53	0.43	0.75	0.47	0.56	0.46	0.66	0.49
Acetone	0.54	0.45	0.75	0.47	0.56	0.48	0.67	0.48
Arabinose	0.63	0.56	0.72	0.53	0.63	0.54	0.67	0.54
Glucose	0.63	0.61	0.73	0.55	0.63	0.61	0.68	0.56
d-Glyceraldehyde	0.66	0.57	0.74	0.54	0.64	0.55	0.69	0.54
Glycolaldehyde	0.62	0.51	0.71	0.57	0.62	0.52	0.68	0.57
Glyoxal	0.60	0.38	0.52	0.52	0.58	0.38	0.52	0.52
l-Glyceraldehyde	0.66	0.57	0.74	0.54	0.64	0.55	0.69	0.55
Methylglyoxal	0.60	0.37	0.58	0.53	0.59	0.38	0.56	0.53
Ribose	0.62	0.58	0.72	0.54	0.62	0.59	0.68	0.55

MPA Mulliken population analysis, HPA Hirshfeld population analysis

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ISSN: 2661-801X

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