Figure 2.27
Figure 2.27 displays LUMO energy levels for selected carbonyl compounds. From left to right these are:
Formaldehyde:
form01f.mol
#P b3lyp/6-31G(d) int=ultrafine freq pop=npa form01f B3LYP/6-31G(d) opt tight 0 1 C,0,0.,0.,-0.5289052432 O,0,0.,0.,0.6775693998 H,0,0.937797417,0.,-1.1235618696 H,0,-0.937797417,0.,-1.1235618696
Acetaldehyde:
acetal01.mol
#p b3lyp/6-31g(d) int=ultrafine freq pop=npa acetal01 B3LYP/6-31G(d) freq 0 1 C,0,-0.2423642682,-0.3996852036,0. O,0,-1.2461071599,0.2770635732,0. H,0,-0.3102640958,-1.5118453473,0. C,0,1.1627522801,0.1484484233,0. H,0,1.7057338706,-0.2191582644,0.8808071222 H,0,1.7057338706,-0.2191582644,-0.8808071222 H,0,1.1471678827,1.2406791133,0.
Actone:
aceton01f.mol
#P b3lyp/6-31G(d) int=ultrafine freq pop=npa aceton01f B3LYP/6-31G(d) freq 0 1 C,0,0.,0.,-0.1882575903 O,0,0.,0.,-1.4039286808 C,0,0.,1.2930778278,0.6118635842 H,0,-0.880967899,1.3414023503,1.2643944028 H,0,0.880967899,1.3414023503,1.2643944028 H,0,0.,2.1485330628,-0.0664450743 C,0,0.,-1.2930778278,0.6118635842 H,0,0.880967899,-1.3414023503,1.2643944028 H,0,-0.880967899,-1.3414023503,1.2643944028 H,0,0.,-2.1485330628,-0.0664450743
Methyl acetate:
ma02f.mol
#P b3lyp/6-31G(d) int=ultrafine freq pop=npa ma02f B3LYP/6-31G(d) freq 0 1 C,0,-0.2242885677,0.4857136476,0. O,0,-1.4229704751,0.312966411,0. C,0,0.4749452956,1.8251302023,0. H,0,1.1175061878,1.9148340019,0.8820123608 H,0,1.1175061878,1.9148340019,-0.8820123608 H,0,-0.268672276,2.6225744167,0. O,0,0.6758070192,-0.526160897,0. C,0,0.1125970932,-1.8474763476,0. H,0,0.9638410603,-2.5290663653,0. H,0,-0.5042661285,-2.0037140707,0.8891500362 H,0,-0.5042661285,-2.0037140707,-0.8891500362
N-Methylacetamide:
maa02f.mol
#P b3lyp/6-31G(d) int=ultrafine freq pop=npa maa02f B3LYP/6-31G(d) freq 0 1 C,0,-0.2070635179,0.5106493769,0. O,0,-1.4292182272,0.4323500362,0. C,0,0.5091714814,1.8545000117,0. H,0,0.1935035266,2.4212131078,-0.8813061138 H,0,0.1935035266,2.4212131078,0.8813061138 H,0,1.6014234275,1.7781699986,0. C,0,0.0978352697,-1.9440495161,0. H,0,-0.9909687527,-1.8752159399,0. H,0,0.4230119079,-2.4937626394,-0.8916286159 H,0,0.4230119079,-2.4937626394,0.8916286159 N,0,0.6113296347,-0.5869250255,0. H,0,1.610640975,-0.4473605395,0.