Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality

A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions o...

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Autores principales:	Ruiz De Azúa, M.C., Giribet, C.G., Vizioli, C.V., Contreras, R.H.
Formato:	JOUR
Materias:	Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p141_RuizDeAzua
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01661280_v433_n1-3_p141_RuizDeAzua
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spelling	todo:paper_01661280_v433_n1-3_p141_RuizDeAzua2023-10-03T15:03:24Z Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality Ruiz De Azúa, M.C. Giribet, C.G. Vizioli, C.V. Contreras, R.H. Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions of this approach proved to be a valuable tool to obtain insight on transmission mechanisms of NMR parameters. The new features and difficulties found in the implementation of this method at an ab initio level are discussed. In particular, a localization procedure is proposed to deal with vacant molecular orbitals. In order to convey an idea about the potentialities of this approach, in this work a bond contribution analysis of the 1J(NH) coupling in NH3 as a function of the pyramidality at the N atom is carried out. The influence of the N lone-pair, the different N-H bonds and the N inner-shell electrons in the coupling transmission are discussed, for pyramidal and planar configurations. Trends that are expected to be of general validity are found. Results obtained are in agreement with previous theoretical studies on 1J couplings as well as with empirical trends deduced from experimentally measured values of 1J(NH) couplings in different compounds. © 1998 Elsevier Science B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p141_RuizDeAzua
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality
spellingShingle	Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality Ruiz De Azúa, M.C. Giribet, C.G. Vizioli, C.V. Contreras, R.H. Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
topic_facet	Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality
description	A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions of this approach proved to be a valuable tool to obtain insight on transmission mechanisms of NMR parameters. The new features and difficulties found in the implementation of this method at an ab initio level are discussed. In particular, a localization procedure is proposed to deal with vacant molecular orbitals. In order to convey an idea about the potentialities of this approach, in this work a bond contribution analysis of the 1J(NH) coupling in NH3 as a function of the pyramidality at the N atom is carried out. The influence of the N lone-pair, the different N-H bonds and the N inner-shell electrons in the coupling transmission are discussed, for pyramidal and planar configurations. Trends that are expected to be of general validity are found. Results obtained are in agreement with previous theoretical studies on 1J couplings as well as with empirical trends deduced from experimentally measured values of 1J(NH) couplings in different compounds. © 1998 Elsevier Science B.V. All rights reserved.
format	JOUR
author	Ruiz De Azúa, M.C. Giribet, C.G. Vizioli, C.V. Contreras, R.H.
author_facet	Ruiz De Azúa, M.C. Giribet, C.G. Vizioli, C.V. Contreras, R.H.
author_sort	Ruiz De Azúa, M.C.
title	Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
title_short	Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
title_full	Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
title_fullStr	Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
title_full_unstemmed	Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
title_sort	ab initio ippp-cloppa approach to perform bond contribution analysis of nmr coupling constants: 1j(nh) in nh3 as a function of pyramidality
url	http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p141_RuizDeAzua
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Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality

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