Benzene...carbon monoxide and benzene...formaldehyde complexes are studied using ab initio methods with the highest calculations at the MP4SDTQ/6–31+G**//MP2/6–31+G** level. The benzene...carbon monoxide dimer forms a π complex of Cs symmetry where the CO top is nearly parallel with the benzene plane. In the benzene...formaldehyde π complex the dimer is without any symmetry. In this arrangement a weak hydrogen bond is expected between the elements where benzene acts as the acceptor, while in a linear benzene...formaldehyde alignment benzene has been identified as a weak hydrogen bond donor to the carbonyl oxygen. Changes in the intramolecular geometric parameters upon dimerization are small. Interaction energy of the benzene...CO dimer seems to be underestimated compared to the experimental value. No experimental value has been found for the benzene...formaldehyde binding energy. The calculated value is more negative by 0.7 kcal/mol with reference to the benzene...CO dimer. Calculated intermolecular vibra...

Ab initio studies of the complexes of benzene with carbon monoxide and formaldehyde

Crystal structure determination, semiempirical AM1 and PM3 calculations have been performed on 2,4-dimethyl-1H-naphtho[2,3-b][1,4]diazepine hydropicrate. The two molecules are almost planar apart from two NO2 and CH3 groups. The NO2 plane makes an angle of 36.2° and 44.3° with the least squares plane of the ‘phenyl’ ring. The naphthodiazepine molecule and the picrate acid molecule are intermolecularly linked by one N–H ⋯ O and four C–H ⋯ O hydrogen bonds and form polar ribbons parallel to the [110] direction. The ribbons are linked by intermolecular C–H ⋯ O hydrogen bonds about a centre of inversion and the ensemble forms layers. These layers are weakly bound by van der Waals' interactions and undergo a reversible martensitic-type transition upon heating. During this transition the colour of the crystal changes from dark orange to yellow. AM1 and PM3 calculations on the dimers reproduce, with acceptable approximation, the main features of the structure.

Structure of 2,4-dimethyl-1H-naphtho[2,3-b][1,4]diazepine hydropicrate. Solid-state assembly via C–H ⋯ O hydrogen bonding

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Structure of 2,4-dimethyl-1H-naphtho[2,3-b][1,4]diazepine hydropicrate. Solid-state assembly via C–H ⋯ O hydrogen bonding