TY - JOUR
T1 - Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication
AU - Yoshizawa, Kazunari
AU - Hatanaka, Masashi
AU - Ito, Akihiro
AU - Tanaka, Kazuyoshi
AU - Yamabe, Tokio
N1 - Funding Information:
This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. Numerical calculations were carried out at the Data Processing Center of Kyoto University.
PY - 1993/2/5
Y1 - 1993/2/5
N2 - The electronic structures of non-Kekulé isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+ are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet state with planar D3h geometry is predicted to lie 26 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 kcal/mol below the lowest doublet state with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate orbitals consisting of the nonbonding MOs.
AB - The electronic structures of non-Kekulé isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+ are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet state with planar D3h geometry is predicted to lie 26 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 kcal/mol below the lowest doublet state with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate orbitals consisting of the nonbonding MOs.
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U2 - 10.1016/0009-2614(93)90035-Y
DO - 10.1016/0009-2614(93)90035-Y
M3 - Article
AN - SCOPUS:0006207259
SN - 0009-2614
VL - 202
SP - 483
EP - 488
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -