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NBO approach to evaluate origin of rotational barrier of diformylhydrazine by Ho-Jin Lee; Myung-Ho Lee; Young-Sang Choi; Hyun-Mee Park; Kang-Bong Lee is a Chemistry article available to read on EtoBox.

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To evaluate the origin of rotational barrier and the structures of N; N 0 -diformylhydrazine as a model compound of azapeptide, the natural bond orbital (NBO) analysis was performed at the HF/6-31G\* level. The rotational barrier energies as a function of structural isomers were dissected into structural, total exchange repulsion and delocalization energy changes. The preferred dihedral angles of CO-N -N-CO were known to be orthogonal minimizing the repulsion between nitrogen lone pairs, which means that nitrogen lone pair repulsion is dominant in determining the preferred angles of CO -N-N -CO. However, the dihedral angles are deviated from 908 within the range of ^208, and the NBO analysis reveals that these preferred dihedral angles of CO -N-N -CO as a function of rotamers are involved with many other individual terms of exchange and delocalization energy changes as well as nitrogen lone pair energy term of structural energy change. The pyramidality of nitrogen in transition states of N; N 0 -diformylhydrazine was simply explained by the repulsion of nitrogen lone pairs. However, NBO analysis shows that this pyramidalization of nitrogen atoms leads to decrease of structural ener

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Author

Ho-Jin Lee; Myung-Ho Lee; Young-Sang Choi; Hyun-Mee Park; Kang-Bong Lee

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)