Search results for "ZORA"

DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

2015

The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harm…

Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

2015

A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level of theory using the Zeroth Order Regular Approximation (ZORA). The changes in the benzene and pyrrole rings compared to the unsubstituted carbazole or the parent molecules were discussed in terms of aromaticity changes using the harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift…

DFT calculation of NMR δ(113Cd) in cadmium complexes

2016

Abstract We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativ…

DFT calculation of NMR delta(Cd-113) in cadmium complexes

2016

We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic met…

The Aesthetics of Healing in the Sacredness of the African American Female’s Bible: Zora Neale Hurston’s Moses, Man of the Mountain

2016

Zora Neale Hurston’s Moses, Man of the Mountain (1939) stands in the tradition of African American use of the biblical musings that aims to relativize and yet uphold a new version of the sacred story under the gaze of a black woman that manipulates and admonishes the characters of the gospel to offer a feminist side of the Bible. The novel discloses Hurston’s mastering of the aesthetics that black folklore infused to the African American cultural experience and her accommodation to bring to the fore the needed voice of black women. Rejecting the role of religion as a reductive mode of social protest, the novel extends its jeremiadic ethos and evolves into a black feminist manifesto in which…

La fase del Ibérico final en el asentamiento del Torrelló del Boverot (Almazora, Castellón): dos piezas cerámicas singulares

2000

Since the end of 1988, when excavation was resumed at the Torrelló del Boverot site in Almazora (Castellón), large amounts of material —mostly ceramics— have been recovered, dating from the end of the Iberian period, which, chronologically, marked the end of the village's life. This paper discusses two unusual ceramic pieces from this late period, documented during the excavations that took place in 1995, undertaken in the central area of the site. The records obtained in this work matches that of a batch of materials donated to the Museum of Almazora by the amateurs who excavated this village in the mid-1970s.

A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates.

2013

Abstract We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR′COOMe (X = Me, Cl; R, R′ = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behaviour of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, …

Lapsuuden kuvaaminen Zora Neale Hurstonin novelleissa John Redding goes to sea ja Drenched in light

2008

Tras la constitución de 2019 : ¿albores de la responsabilidad parental en cuba?

2021

Tras la Constitución de 2019 se avizora un nuevo horizonte de la responsabilidad parental en Cuba, que nace entre la constitucionalización de los derechos familiares y el reconocimiento constitucional de las garantías procesales como expresión de cambios sociales y corolario del influjo de la internacionalización de las relaciones familiares. A raíz de todo lo cual surge un programa de reformas de las instituciones sustantivas y procesales, que inspirado en el interés superior del niño debe integrar, en modo coherente y sistemático, las orientaciones que descienden del sistema convencional y la axiología que pauta el actual texto constitucional.