Abstract
Revised assignments of the measured transitions for the asymmetric top acyl isomers of methyl manganese pentacarbonyl are presented, along with a corresponding fit to determine rotational and quadrupole coupling constants. New assignments for measured transitions give a better fit to the spectrum and better agreement between experimental and calculated quadrupole coupling strengths. The best agreements were obtained for B3LYP and M11 DFT calculations with triple and quadruple-zeta basis sets. Experimental molecular parameters from the new analysis are: A = 840.0843(52), B = 774.2861(17), C = 625.6528(13). DJ = 0.000212(21). DJK = 0.00488(18), 1.5χaa = −46.96(11), 0.25(χbb - χcc) = -13.44(3) MHz.
Sign-in/Register to access full text options 
Free) 
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 call
