✍ Scribed by Alan Hinchliffe
No coin nor oath required. For personal study only.
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.
📜 SIMILAR VOLUMES
L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti
Large scale gaussian orbital SCF-MO results are reported for the title hydrogen-bonded complexes. Calculated R(N...H) distances, hydrogen bond dissociation energies and the change in electric dipole moment on complex formation agree well with the results obtained from microwave studies in all cases
Large-scale f-lussn~ orbxd SCT MO calculations xe prc.cntcd for rhc t11lc molcculc> C&xd.ncd rqudlbrmm bcomc-LIICS, hydrogen-bond dlssoclarron encrg~cs. and on~vlccrron propcrncs are gwcn LO supplement c\pcnmcnml dam ior C2H: HCI Chanbcs oi clecrron dlsrnburlon on cornpIe\ torm~non arc dlscusscd rn