Monoclinic and Triclinic Tetraisopropyl‐ p ‐phenylenediamine: To what Extent do n N /π Interactions Determine Structures? | Zendy

Bock Hans | Zendy; Göbel Ilka | Zendy; Näther Christian | Zendy; Havlas Zdenek | Zendy; Gavezzotti Angelo | Zendy; Filippini Giuseppe | Zendy

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Monoclinic and Triclinic Tetraisopropyl‐ p ‐phenylenediamine: To what Extent do n N /π Interactions Determine Structures?

Author(s) -

Bock Hans,

Göbel Ilka,

Näther Christian,

Havlas Zdenek,

Gavezzotti Angelo,

Filippini Giuseppe

Publication year - 1993

Publication title -

angewandte chemie international edition in english

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 0570-0833

DOI - 10.1002/anie.199317551

Subject(s) - triclinic crystal system , conformational isomerism , monoclinic crystal system , dihedral angle , crystallography , chemistry , lone pair , benzene , crystal (programming language) , crystal structure , molecule , hydrogen bond , organic chemistry , computer science , programming language

Two conformations‐two crystal forms! This is the case for the title compound. The crystal of the conformer with n N /π interactions between the nitrogen lone pairs and the benzene π system (left) is monoclinic, whereas that of the conformer without this interaction (right) is triclinic. The dihedral angles ω (C 2 NC 6 ) are 28 and 74°. According to potential energy surface calculations, the conformers have almost identical enthalpies of formation (Δ H f PM 3= −46 and −47 kJmol −1 ).

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