Mono-Protonated Tripodal Carbenes
Siân T. Howard Colin D. Abernethy
a Department Of Chemistry, b Department of Pure and Applied Chemistry
Cardiff University, University of Strathclyde, Cardiff CF10 3TB, Glasgow G1 1XL
Wales, U. K. Scotland, U. K.
Table 1s
Results For Compounds Needed To Calculate
Resonance Energies And Hydrogen-Bond Strengths
B3LYP/6-31+G** HF/3-21G Thermal Compound r(X-N)/Å Energy (a.u.) Energy (kJ/mol)
(C3N2H3)-CH3 1.455 -265.50739 293.1
[(C3N2H4)-CH3]+ 1.473 -265.92860 333.3
(C3N2H3)-SiH3 1.779 -516.90547 257.1
[(C3N2H3)-SiH3]+ 1.851 -517.32661 297.0
(C3N2H3)-PH2 1.767 -568.13694 235.8
[(C3N2H3)-PH3]+ 1.828 -568.55549 275.6
C3N2H4 - -226.19421 211.6
C3N2H5+ - -226.60810 251.7
(C3N2H4)2 - -452.83505 473.0
CH4 - -40.52614 133.5
SiH4 - -291.88987 92.6
