Paixão José António, Ramos Silva Manuela, Matos Beja Ana, Sobral A Ab ílio J F N, Lopes Susana H, Rocha Gonsalves A M d'A
CEMDRX, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal.
Acta Crystallogr C. 2002 Dec;58(Pt 12):o721-3. doi: 10.1107/s0108270102020656. Epub 2002 Nov 26.
In the title compound, C(15)H(17)NO(2), the ethoxycarbonyl group is anti with respect to the pyrrole N atom. The angle between the planes of the phenyl and pyrrole rings is 48.26 (9) degrees. The molecules are joined into dimeric units by a strong hydrogen bonds between pyrrole N-H groups and carbonyl O atoms. The geometry of the isolated molecule was studied by ab initio quantum mechanical calculations, employing both molecular orbital Hartree-Fock (MO-HF) and density functional theory (DFT) methods. The minimum energy was achieved for a conformation where the angle between the planes of the phenyl and pyrrole rings is larger, and that between the ethoxycarbonyl and pyrrole planes is smaller than in the solid-state molecule.
在标题化合物C(15)H(17)NO(2)中，乙氧羰基相对于吡咯氮原子呈反式。苯基环和吡咯环平面之间的夹角为48.26(9)°。分子通过吡咯N-H基团与羰基O原子之间的强氢键连接成二聚体单元。采用分子轨道哈特里-福克（MO-HF）和密度泛函理论（DFT）方法，通过从头算量子力学计算研究了孤立分子的几何结构。对于一种构象，苯基环和吡咯环平面之间的夹角更大，且乙氧羰基和吡咯平面之间的夹角比固态分子中的小，此时能量达到最小值。
