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Initially, the experimental chemical shifts for colchicine in chloroform and DMSO were compared to the values calculated using density functional theory (DFT). There were significant deviations observed for the chloroform solvent, but these were only slight in the DMSO solution. Dilution of the chloroform solution changed the experimental chemical shifts and improved agreement with the DFT calculations, suggesting self-aggregation at higher concentrations. A dimeric model was proposed for which agreement with the DFT calculated chemical shifts was better than for corresponding monomeric structures. Three further solvents were studied to evaluate changes in chemical shift values at different dilutions. Chloroform, benzene and water showed significant chemical shift changes implying self-aggregation, whereas DMSO and acetone did not show significant change upon dilution.<\/jats:p>","DOI":"10.1038\/s41598-017-06005-5","type":"journal-article","created":{"date-parts":[[2017,7,11]],"date-time":"2017-07-11T11:40:11Z","timestamp":1499773211000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["NMR and DFT investigations of structure of colchicine in various solvents including density functional theory calculations"],"prefix":"10.1038","volume":"7","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4731-4045","authenticated-orcid":false,"given":"Gregory K.","family":"Pierens","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"T. K.","family":"Venkatachalam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David C.","family":"Reutens","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2017,7,17]]},"reference":[{"key":"6005_CR1","doi-asserted-by":"crossref","unstructured":"Soifer, D. & Mack, K. In Structural Elements of the Nervous System 245\u2013280 (Springer US, 1984).","DOI":"10.1007\/978-1-4684-4586-2_10"},{"key":"6005_CR2","first-page":"2311","volume":"33","author":"A Brossi","year":"1990","unstructured":"Brossi, A. Bioactive alkaloids. 4. Results of recent investigations with colchicine and physostigmine. J. Med. Chem \n                           33, 2311\u20132319 (1990).","journal-title":"Results of recent investigations with colchicine and physostigmine. J. Med. 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