A complete 1H and 13C NMR data assignment for 3-phenylmethylene-1H,3H-naphtho-[1,8-c,d]-pyran-1-one

Complete assignments of the 1H and 13C NMR chemical shifts for 3-phenylmethylene-1H,3H-naphtho-[1,8-c,d]-pyran-1-one were done by means of one- and two-dimensional NMR techniques, including 1H-(1)H COSY, HMQC and HMBC spectra. Ab initio quantum chemistry calculations and a shift prediction by an inc...

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Bibliographic Details
Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 78; no. 2; pp. 559 - 565
Main Authors Penchev, Plamen N, Stoyanov, Neyko M, Marinov, Marin N
Format Journal Article
LanguageEnglish
Published England 01.02.2011
Subjects
Carbon Isotopes
Magnetic Resonance Spectroscopy
Naphthalenes - chemistry
Protons
Pyrans - chemistry
Transition Temperature
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Summary:Complete assignments of the 1H and 13C NMR chemical shifts for 3-phenylmethylene-1H,3H-naphtho-[1,8-c,d]-pyran-1-one were done by means of one- and two-dimensional NMR techniques, including 1H-(1)H COSY, HMQC and HMBC spectra. Ab initio quantum chemistry calculations and a shift prediction by an incremental method provided values close to the proposed assignments. All mid-IR spectral bands are given as reference data. The DRIFT FTIR, ATR FTIR and Raman spectra are given as a Supplementary data in JCAMP-DX format, version 4.24. In addition, a method of compound's synthesis, that has the product yield higher as compared to already known data in the literature, is given.
ISSN:1386-1425
1873-3557
DOI:10.1016/j.saa.2010.11.015