RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings

Mostrar todas las versiones(2)

In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Aucar, G.A., Botek, E., Gómez, S., Sproviero, E., Contreras, R.H.
Formato:	JOUR
Materias:	Geometrical dependence Molecular orbital calculations NMR RPA AM1 calculations Spin-spin couplings Tin
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
Publicado: (1996)

RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
por: Aucar, G.A
Publicado: (1996)

Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
por: Afonin, A.V., et al.

Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
Publicado: (1997)

NMR spin-spin coupling constants and hyperconjugative interactions
por: Contreras, R.H., et al.

NMR spin-spin coupling constants and hyperconjugative interactions
por: Contreras, Rubén Horacio
Publicado: (2010)

Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
por: Afonin, A.V., et al.

Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
Publicado: (1997)

Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
por: Ducati, L.C., et al.

Single-parameter spin-pumping in driven metallic rings with spin-orbit coupling
por: Ramos Andrade, Juan Pablo, et al.
Publicado: (2021)

Single-parameter spin-pumping in driven metallic rings with spin-orbit coupling
por: Ramos Andrade, Juan Pablo, et al.
Publicado: (2021)

Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
por: Scuseria, G.E., et al.

Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
Publicado: (2012)

Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants
por: Scuseria, G.E., et al.

Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
por: Scuseria, Gustavo E., et al.
Publicado: (1982)

Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants
por: Scuseria, Gustavo E., et al.
Publicado: (1980)

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
Publicado: (2012)

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
por: Provasi, P.F., et al.

Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
por: Krivdin, L.B., et al.

The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
Publicado: (2018)

The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
por: Pagola, G.I., et al.

Anomeric effect on geminal and vicinal JHH NMR coupling constants
por: Tormena, C.F., et al.

Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
Publicado: (2002)

Anomeric effect on geminal and vicinal JHH NMR coupling constants
Publicado: (2004)

Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study
por: Neto, Á.C., et al.

Correlation functions for one-dimensional interacting fermions with spin-orbit coupling
por: Iucci, Carlos Aníbal
Publicado: (2003)

Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
por: Afonin, A.V., et al.

Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
por: Peralta, J.E., et al.

Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study
por: Contreras, Rubén Horacio
Publicado: (2008)

Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
Publicado: (1996)

Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
por: Peralta, Juan Ernesto, et al.
Publicado: (2001)

Determination of exchange coupling constants in linear polyradicals by means of local spins
por: Oña, Ofelia Beatriz, et al.
Publicado: (2017)

Determination of exchange coupling constants in linear polyradicals by means of local spins
por: Oña, O.B., et al.

Determination of exchange coupling constants in linear polyradicals by means of local spins
por: Oña, Ofelia Beatriz, et al.
Publicado: (2017)

Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. the lone pair orientation effect of an α-nitrogen atom on1J(C,C) couplings
por: Barone, V., et al.

DFT calculation of NMR JFF spin-spin coupling constants in fluorinated pyridines
por: Barone, V., et al.

Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy
por: Pagola, Gabriel Ignacio, et al.
Publicado: (2011)

Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy
por: Pagola, G.I., et al.

Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case
por: Favaro, D.C., et al.

Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. the lone pair orientation effect of an α-nitrogen atom on1J(C,C) couplings
por: Barone, Verónica, et al.
Publicado: (2001)