Events The 3rd International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Information and Compound Archives Management and Internet Application of the event The 3rd International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 1999

Citation

Erich Kleinpeter, Steffen Thomas, Spectroscopy on-line, in Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 1999, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-3-01778

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Spectroscopy on-line

Erich Kleinpeter ¹

Steffen Thomas ¹

1. Department of Chemistry University of Potsdam

Abstract

Incremental calculation of 13C chemical shifts of substituted benzenes, pyridines, pyridazines, biphenyls, 2,2´- bipyridyls, naphthalines, quinolines with and without ortho correction and numerical as well as graphical output, a 1HWizard for interpretation of 1H NMR spectra, a small 13C NMR data bank and a Complete Line Shape Analysis simulation of the non-coupled AB-case. Further, a number of surveys concerning chemical shifts (1H, 13C, 11B, 15N, 17O, 31P, 19F), nJH,H coupling constants, NMR solvents (physical data and 1H/13C NMR spectra) and the Periodical Table of the NMR elements (nucleus data, NMR characteristics) can be employed for structural search

Keywords

n/a

JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures.

MolBank: First Fully Web-Based Publication of Chemical Reaction Data