Effective Core Potentials for DFT Calculations

Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey

doi:10.1021/j100047a007

Cited by 184 publications

(157 citation statements)

References 7 publications

Supporting

Mentioning

150

Contrasting

Order By: Relevance

“…[50] All calculations were performed within the density functional theory (DFT) approach, using the B3 LYP method, [51][52][53][54][55][56] which includes a mixture of Hartree-Fock (HF) and DFT exchange terms. The gradient-corrected correlation functional was used [57,58] (parameterized after Becke [59,60] ), along with the double-zeta split valence basis set 6-31G*.…”

Section: Methodsmentioning

confidence: 99%

Spectroscopic and Theoretical Studies on Solid 1,2‐Ethylenediamine Dihydrochloride Salt

Amado¹,

Otero²,

Marques³

et al. 2004

ChemPhysChem

View full text Add to dashboard Cite

A structural study of [H3N(CH2)2NH3)]2+⋅2Cl−, the smallest element of the homologous series of the α,ω‐diamine dihydrochlorides, was carried out by means of Raman and FTIR spectroscopy coupled to ab initio molecular orbital (MO) calculations. As a primary concern, an adequate molecular model for the representation of these solid amine salts was chosen. Thus, several models, varying in the number and position of the counterions as well as in the number of diamine units, were considered. It was found that the best molecular system (i.e., that yielding the best compromise between accuracy and computational requirements) consists of one ethylenediamine cation surrounded by six chloride ions in an arrangement based on the crystal structure reported in the literature for [H3N(CH2)2NH3)]2+⋅2Cl−. This conclusion will hopefully allow for a better understanding of the conformational preferences, in the solid state, of these biologically relevant linear polyamines.

show abstract

Section: Methodsmentioning

confidence: 99%

Spectroscopic and Theoretical Studies on Solid 1,2‐Ethylenediamine Dihydrochloride Salt

Amado¹,

Otero²,

Marques³

et al. 2004

ChemPhysChem

View full text Add to dashboard Cite

show abstract

“…Full geometry optimizations were performed, without any structural or symmetry constraint. All calculations were performed within the Density Functional Theory (DFT) approach, using the B3LYP method [30], which includes a mixture of Hartree-Fock (HF) and DFT exchange terms. The gradient-corrected correlation functional was used [31] (parameterised after Becke [32]), along with the double-zeta split valence basis set 6-31G ⁎ [33].…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

Mean distance of closest approach of ions: Sodium salts in aqueous solutions

Ribeiro

Esteso

Lobo

et al. 2006

Journal of Molecular Liquids

View full text Add to dashboard Cite

show abstract

“…The widely employed hybrid method denoted by B3LYP, [30][31][32][33][34][35] which includes a mixture of HF and DFT exchange terms and the gradient-corrected correlation functional of Lee, Yang and Parr, 36;37 as proposed and parametrised by Becke, 38;39 was used, along with the double-zeta split valence basis set 6-31G**. 40;41 Molecular geometries were fully optimised by the Berny algorithm, using redundant internal coordinates 42 : The bond lengths to within ca.…”

Section: Ab Initio Mo Calculationsmentioning

confidence: 99%

Phenolic acid derivatives with potential anticancer properties??a structure?activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids

Fiuza

2004

Bioorganic & Medicinal Chemistry

View full text Add to dashboard Cite

Abstract-The antiproliferative and cytotoxic properties of polyphenolic acid derivatives, structurally related with the natural models caffeic and gallic acids, have been tested in human cervix adenocarcinoma cells (HeLa). Simultaneous structural information was obtained for these compounds through theoretical ab initio methods. This study was conducted for the following esters: methyl caffeate (MC, 1), propyl caffeate (PC, 2), octyl caffeate (OC, 3), methyl gallate (MG, 4), propyl gallate (PG, 5) and octyl gallate (OG,6). A significant growth-inhibition effect was assessed for some of these compounds, clearly dependent on their structural characteristics. Marked structure-activity relationships (SARs)--namely the number of hydroxyl ring substituents--were found to rule the biological effect of such systems.

show abstract

Effective Core Potentials for DFT Calculations

Cited by 184 publications

References 7 publications

Spectroscopic and Theoretical Studies on Solid 1,2‐Ethylenediamine Dihydrochloride Salt

Spectroscopic and Theoretical Studies on Solid 1,2‐Ethylenediamine Dihydrochloride Salt

Mean distance of closest approach of ions: Sodium salts in aqueous solutions

Phenolic acid derivatives with potential anticancer properties??a structure?activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids

Contact Info

Product

Resources

About