Abstract
We report the lowest energy conformers obtained by a conformational search for protonated lidocaine, mepivacaine and bupivacaine in the gas phase at the B3LYP/cc-pVTZ level of theory, and examine the effect of aqueous solvation on the energetics using the COSMO continuous solvent model. We also look at the effect of microhydration by crystallization water molecules on the relative energies of the conformers. We found that water molecules and chloride ion stabilize conformers by hydrogen bonding. We report a revised structure for the conformer present in solution for lidocaine hydrochloride.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
