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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Critical analysis of the through-space transmission of NMR J(FH) spin-spin coupling constants

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Contreras, Ruben H. [1, 2] ; Ducati, Lucas C. [3] ; Tormena, Claudio F. [3]
Total Authors: 3
[1] Univ Buenos Aires, Dept Phys, FCEyN, RA-1428 Buenos Aires, DF - Argentina
[2] IFIBA CONICET, RA-1428 Buenos Aires, DF - Argentina
[3] Univ Estadual Campinas, Inst Chem, BR-13084971 Campinas, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: International Journal of Quantum Chemistry; v. 112, n. 19, SI, p. 3158-3163, OCT 5 2012.
Web of Science Citations: 13

NMR JFH coupling constants transmitted through space are known to show several unusual peculiarities. The main three are (a) in many cases their experimental values are reported to be positive and in others, negative; (b) theoretical values show that in some cases they are substantially contributed not only from the Fermi contact (FC) term but also from the paramagnetic spin orbit (PSO) term, and their respective signs could be either like or unlike; (c) in many cases it can hardly be expected that the corresponding F-H proximate interactions could be considered a hydrogen bond, whereas in other cases it is evident that they are. For discussing points (a) and (b), characteristics of both the FC and PSO terms are discussed performing qualitative analyses based on their expressions given in terms of the polarization propagator formalism. Point (c) is discussed in terms of the well-known Bader's QTAIM method as well as recalling the known relationship between the transmissions of the Fermi hole and of the FC interaction of spinspin coupling constants. (c) 2012 Wiley Periodicals, Inc. (AU)

FAPESP's process: 10/10993-9 - Transmission mechanism through space scalar coupling constants in NMR
Grantee:Claudio Francisco Tormena
Support type: Regular Research Grants