A Versatile Program for the Calculation of Nuclear Magnetic Resonance Spectra with IBM-1130 Systems

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Abstract:

Among the various mathematical treatments known for the calculation of nuclear magnetic resonance spectra, undoubtedly the program LAOCOON III is the most widely used. Several useful modifications of this program have appeared over the past few years, and recently the adaption of the first part of the LAOCOON III to perform 60 MHz proton NMR calculations on IBM-1130 computing systems having an 8 K central process unit (cpu) and disk was published. The output of this program provides, in addition to the listed spectrum, a bar diagram which permits comparison of theoretic spectra with experimental plots. We describe modifications that provide a general program which allows more versatile calculations.

Keywords: Computer calculations; Nuclear magnetic resonance; o-Dichlorobenzene spectra

Document Type: Short Communication

DOI: http://dx.doi.org/10.1366/000370274774332173

Affiliations: 1: Departamento de Química del Centro de Investigación y de Estudios Avanzados, Instituto Politécnico Nacional, P.O. Box 14-740, México 14, D.F., México 2: Escuela de Ciencias Químicas, Universidad de Sonora, Hermosillo, Son., México

Publication date: September 1, 1974

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