ITA
ENG

(4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data

Authors

Del Bene, JE Perera, SA Bartlett, RJ Alkorta, I Elguero, J

Citation

Je. Del Bene et al., (4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data, J PHYS CH A, 104(31), 2000, pp. 7165-7166

Citations number

Categorie Soggetti

Physical Chemistry/Chemical Physics

Journal title

JOURNAL OF PHYSICAL CHEMISTRY A

ISSN journal

10895639 → ACNP

Volume

104

Issue

Year of publication

2000

Pages

7165 - 7166

Database

ISI

SICI code

1089-5639(20000810)104:31<7165:(CCTNH>2.0.ZU;2-S

Abstract

EOM-CCSD calculations have been performed to evaluate the P-31-P-31 couplin g constant ((4h)J(p-p)) across an N-H+-N hydrogen bond in a model system. C omputed (4h)J(p-p) values were obtained as a function of distance and are i n agreement with an experimentally measured value of the P-31-P-31 coupling constant across an N-H+-N hydrogen bond.