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Quantum study of the ground state of a series of unsaturated boron–nitrogen compounds by the MNDO method. I. Geometries and stabilities
Author(s) -
Maouche Boubekeur,
Gayoso José
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230313
Subject(s) - mndo , fulvene , chemistry , borazine , molecule , computational chemistry , boron , mindo , molecular geometry , ab initio , organic chemistry , boron nitride , photochemistry
A MNDO study of molecular geometries, enthalpies, formation, atomization, bond separation, and hydrogenation of a series of unsaturated boron–nitrogen compounds, linear with two and three members and cyclic with three, four, five, and six members are presented. For all these molecules, MNDO calculations are in excellent agreement with available ab initio calculations or experimental data. The high rotational barrier in aminoborane H 2 BNH 2 , 30.6 kcal/mol, and the length of bond in iminoborane HBNH, 1.183 Å, imply strong double and triple BN bond character in these two molecules. In the odd membered heterocycles, examination of the molecular geometries and energies of equilibrium states shows that in all cases, the stability of the compounds grows with the number of boron atoms and decreases with that of the nitrogen atoms. Moreover, compared study of the two BN‐fulvenes with their homologous hydrocarbon shows that only BN (BB)‐fulvene has a polyenic structure similar to that of fulvene.