DOI: 10.1039/d6cp02127a ISSN: 1463-9076
Methodological aspects of conformational search and entropy calculation in gas-phase vitamers
Andrey D. Moshchenkov, Alexander S. Ryzhako, Timofey P. Rozov, Arseniy A. Otlyotov, Yury MinenkovMixing a few contemporary semiempirical methods with a number of conformational sampling techniques can identify the most stable gas-phase conformers of vitamins. The conformational entropies obtained in this way are only estimations.